data_EMM37ASMADE_publ

_pd_block_id
  2018-01-19T10:58|EMM37ASMADE|allen_burton|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2018-01-19T10:58
_audit_author_name                     "allen burton"
_audit_update_record
; 2018-01-19T10:58  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# this information describes the project, paper etc. for the CIF             #
# Acta Cryst. Section C papers and editorial correspondence is generated     #
# from the information in this section                                       #
#                                                                            #
#   (from)   CIF submission form for Rietveld refinements (Acta Cryst. C)    #
#                                                 Version 14 December 1998   #
#=============================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name            ?   # Name of author for correspondence
_publ_contact_author_address             # Address of author for correspondence
; ?
;
_publ_contact_author_email           ?
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?

_publ_contact_letter
; ?
;

_publ_requested_journal              ?
_publ_requested_coeditor_name        ?
_publ_requested_category             ?   # Acta C: one of CI/CM/CO/FI/FM/FO

#==============================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

#==============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
	_publ_author_name
        _publ_author_footnote
	_publ_author_address
 ?                                   #<--'Last name, first name'
; ?
;
; ?
;

#==============================================================================

# 4. TEXT

_publ_section_synopsis
;  ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_exptl_prep      # Details of the preparation of the sample(s)
                              # should be given here.
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_references
; ?
;
_publ_section_figure_captions
; ?
;
_publ_section_acknowledgements
; ?
;

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details
; ?
;
_pd_proc_ls_special_details
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_ls_weighting_scheme       ?
_refine_ls_weighting_details      ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      ?
_refine_ls_extinction_coef        ?
_refine_ls_number_constraints     ?

_refine_ls_restrained_S_all       ?
_refine_ls_restrained_S_obs       ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate                ?
_pd_prep_pressure                 ?
_pd_prep_temperature              ?

_pd_char_colour                   ?       # use ICDD colour descriptions
data_EMM37ASMADE_overall

_refine_ls_shift/su_max                1.71
_refine_ls_shift/su_mean               0.33
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           112
_refine_ls_goodness_of_fit_all         1.02
_refine_ls_number_restraints           90
_refine_ls_matrix_type                 full

# pointers to the phase blocks
loop_   _pd_phase_block_id
      2018-01-19T10:58|EMM37ASMADE_phase1|allen_burton||
# pointers to the diffraction patterns
loop_   _pd_block_diffractogram_id
      ?

# Information for phase 1
data_EMM37ASMADE_phase_1

_pd_block_id
  2018-01-19T10:58|EMM37ASMADE_phase1|allen_burton||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   ?

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     293
_diffrn_ambient_temperature       293
_exptl_crystal_description    'plate-like nanocrystal'
_diffrn_measurement_device_type 'beamline 11-BM at Argonne National Laboratory'


_cell_special_details
; ?
;

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                         "EMM-37 as-made"
_cell_length_a                         8.83167(7)
_cell_length_b                         9.63443(9)
_cell_length_c                         10.65257(12)
_cell_angle_alpha                      104.4134(7)
_cell_angle_beta                       99.8012(7)
_cell_angle_gamma                      99.4979(6)
_cell_volume                           844.395(11)
_symmetry_cell_setting                 triclinic
_symmetry_space_group_name_H-M         "P -1"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
      -1 -x,-y,-z 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
Si
Si1     0.52281(31)  0.26859(32)  0.14085(26)  1.0        Uiso   0.01181       2
Si
Si2     0.55639(32)  0.42158(32) -0.19338(26)  1.0        Uiso   0.01181       2
Si
Si3     0.57067(31)  0.05309(31)  0.32170(29)  1.0        Uiso   0.01181       2
Si
Si4     0.31539(32) -0.18884(33)  0.36831(30)  1.0        Uiso   0.01181       2
Si
Si5     0.30839(32)  0.18448(35) -0.14334(31)  1.0        Uiso   0.01181       2
Si
Si6     0.00189(30) -0.2948(4)    0.15650(28)  1.0        Uiso   0.01181       2
Si
Si7     0.80372(29)  0.39847(32)  0.03992(27)  1.0        Uiso   0.01181       2
O 
O1      0.5129(6)    0.1663(6)    0.2347(6)    1.0        Uiso   0.01461       2
O 
O2      0.6911(6)    0.4507(6)   -0.0655(5)    1.0        Uiso   0.01461       2
O 
O3      0.4067(6)   -0.0566(6)    0.3261(5)    1.0        Uiso   0.01461       2
O 
O4      0.3947(6)    0.3211(6)   -0.1864(5)    1.0        Uiso   0.01461       2
O 
O5      0.3947(6)    0.1858(6)    0.0033(5)    1.0        Uiso   0.01461       2
O 
O6      0.1331(5)   -0.2241(6)    0.2964(5)    1.0        Uiso   0.01461       2
O 
O7      0.4703(6)    0.4182(6)    0.2112(5)    1.0        Uiso   0.01461       2
O 
O8      0.6947(5)    0.3015(5)    0.1158(5)    1.0        Uiso   0.01461       2
O 
O9      0.1221(6)    0.1950(6)   -0.1541(5)    1.0        Uiso   0.01461       2
O 
O10     0.6651(6)    0.1379(6)    0.4729(6)    1.0        Uiso   0.01461       2
O 
O11     0.6885(6)   -0.0339(6)    0.2450(5)    1.0        Uiso   0.01461       2
O 
O12     0.3936(6)   -0.3344(6)    0.3266(5)    1.0        Uiso   0.01461       2
O 
O13     0.9208(6)    0.5417(6)    0.1545(5)    1.0        Uiso   0.01461       2
O 
O14     0.9088(6)    0.2961(6)   -0.0335(5)    1.0        Uiso   0.01461       2
O 
C1      0.0331(12)   0.4343(10)   0.4812(11)   1.0        Uiso   0.14716       2
O 
C2      0.2280(10)   0.4695(9)    0.5444(9)    1.0        Uiso   0.14716       2
O 
C3      0.2804(9)    0.3482(10)   0.4352(9)    1.0        Uiso   0.14716       2
O 
C4      0.1201(12)   0.2234(10)   0.3577(9)    1.0        Uiso   0.14716       2
O 
C5     -0.0254(10)   0.3125(9)    0.3426(8)    1.0        Uiso   0.14716       2
O 
C6      0.0804(9)    0.1127(9)    0.4375(8)    1.0        Uiso   0.14716       2
O 
C7      0.1262(9)    0.1533(8)    0.2078(8)    1.0        Uiso   0.14716       2

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Si 14.0        
                   O  42.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "O21 Si7"
_chemical_formula_weight               532.58
_cell_formula_units_Z                  2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
Si1    O1      1.572(8)   .     S
Si1    O5      1.618(5)   .     S
Si1    O7      1.630(6)   .     S
Si1    O8      1.580(5)   .     S
Si2    O2      1.580(6)   .     S
Si2    O4      1.612(6)   .     S
Si2    O7      1.651(7)   2_665 S
Si2    O12     1.630(6)   2_655 S
Si3    O1      1.684(7)   .     S
Si3    O3      1.661(6)   .     S
Si3    O10     1.619(6)   .     S
Si3    O11     1.640(6)   .     S
Si4    O3      1.595(7)   .     S
Si4    O6      1.601(5)   .     S
Si4    O12     1.660(7)   .     S
Si4    O10     1.610(7)   2_656 S
Si5    O4      1.616(7)   .     S
Si5    O5      1.613(6)   .     S
Si5    O9      1.651(6)   .     S
Si5    O11     1.587(6)   2_655 S
Si6    O6      1.635(5)   .     S
Si6    O13     1.613(7)   1_445 S
Si6    O14     1.639(7)   2_655 S
Si6    O9      1.573(7)   2     S
Si7    O2      1.603(6)   .     S
Si7    O8      1.673(6)   .     S
Si7    O13     1.650(5)   .     S
Si7    O14     1.616(6)   .     S
O7     Si2     1.651(7)   2_665 S
O9     Si6     1.573(7)   2     S
O10    Si4     1.610(7)   2_656 S
O11    Si5     1.587(6)   2_655 S
O12    Si2     1.630(6)   2_655 S
O13    Si6     1.613(7)   1_665 S
O14    Si6     1.639(7)   2_655 S
C1     C2      1.682(1)   .     S
C1     C5      1.582(1)   .     D
C1     C1      1.475(1)   2_566 S
C2     C3      1.618(1)   .     T
C3     C4      1.636(1)   .     S
C4     C5      1.666(1)   .     S
C4     C6      1.553(1)   .     S
C4     C7      1.585(1)   .     S

loop_
      _geom_angle_atom_site_label_1
      _geom_angle_atom_site_label_2
      _geom_angle_atom_site_label_3
      _geom_angle
      _geom_angle_site_symmetry_1
      _geom_angle_site_symmetry_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  O1        Si1       O5              107.5(3)      1_555  .      1_555  N
  O1        Si1       O7              107.5(3)      1_555  .      1_555  N
  O1        Si1       O8              110.4(3)      1_555  .      1_555  N
  O5        Si1       O7              107.9(3)      1_555  .      1_555  N
  O5        Si1       O8              111.3(3)      1_555  .      1_555  N
  O7        Si1       O8              111.9(3)      1_555  .      1_555  N
  O2        Si2       O4              112.5(3)      1_555  .      1_555  N
  O2        Si2       O7              108.2(3)      1_555  .     -1_665  N
  O2        Si2       O12             111.2(3)      1_555  .     -1_655  N
  O4        Si2       O7              111.2(3)      1_555  .     -1_665  N
  O4        Si2       O12             106.1(3)      1_555  .     -1_655  N
  O7        Si2       O12             107.6(3)     -1_665  .     -1_655  N
  O1        Si3       O3              105.9(3)      1_555  .      1_555  N
  O1        Si3       O10             113.5(3)      1_555  .      1_555  N
  O1        Si3       O11             107.4(3)      1_555  .      1_555  N
  O3        Si3       O10             108.4(3)      1_555  .      1_555  N
  O3        Si3       O11             113.7(3)      1_555  .      1_555  N
  O10       Si3       O11             108.1(3)      1_555  .      1_555  N
  O3        Si4       O6              108.6(3)      1_555  .      1_555  N
  O3        Si4       O10             108.1(3)      1_555  .     -1_656  N
  O3        Si4       O12             109.7(3)      1_555  .      1_555  N
  O6        Si4       O10             109.9(3)      1_555  .     -1_656  N
  O6        Si4       O12             111.3(3)      1_555  .      1_555  N
  O10       Si4       O12             109.2(3)     -1_656  .      1_555  N
  O4        Si5       O5              111.1(3)      1_555  .      1_555  N
  O4        Si5       O9              107.2(3)      1_555  .      1_555  N
  O4        Si5       O11             110.1(3)      1_555  .     -1_655  N
  O5        Si5       O9              112.7(3)      1_555  .      1_555  N
  O5        Si5       O11             108.3(3)      1_555  .     -1_655  N
  O9        Si5       O11             107.3(3)      1_555  .     -1_655  N
  O6        Si6       O9              107.7(3)      1_555  .     -1_555  N
  O6        Si6       O13             107.2(3)      1_555  .      1_445  N
  O6        Si6       O14             108.5(3)      1_555  .     -1_655  N
  O9        Si6       O13             111.1(3)     -1_555  .      1_445  N
  O9        Si6       O14             110.4(3)     -1_555  .     -1_655  N
  O13       Si6       O14             111.9(3)      1_445  .     -1_655  N
  O2        Si7       O8              109.7(3)      1_555  .      1_555  N
  O2        Si7       O13             110.5(3)      1_555  .      1_555  N
  O2        Si7       O14             110.6(3)      1_555  .      1_555  N
  O8        Si7       O13             108.1(3)      1_555  .      1_555  N
  O8        Si7       O14             108.5(3)      1_555  .      1_555  N
  O13       Si7       O14             109.4(3)      1_555  .      1_555  N
  Si1       O1        Si3             157.8(4)      1_555  .      1_555  N
  Si2       O2        Si7             153.1(4)      1_555  .      1_555  N
  Si3       O3        Si4             152.0(4)      1_555  .      1_555  N
  Si2       O4        Si5             148.5(4)      1_555  .      1_555  N
  Si1       O5        Si5             149.6(4)      1_555  .      1_555  N
  Si4       O6        Si6             146.3(4)      1_555  .      1_555  N
  Si1       O7        Si2             143.5(4)      1_555  .     -1_665  N
  Si1       O8        Si7             141.5(4)      1_555  .      1_555  N
  Si5       O9        Si6             147.1(4)      1_555  .     -1_555  N
  Si3       O10       Si4             154.4(4)      1_555  .     -1_656  N
  Si3       O11       Si5             142.2(4)      1_555  .     -1_655  N
  Si2       O12       Si4             135.3(4)     -1_655  .      1_555  N
  Si6       O13       Si7             134.6(4)      1_665  .      1_555  N
  Si6       O14       Si7             135.5(4)     -1_655  .      1_555  N
  C1        C1        C2              112.0(8)     -1_566  .      1_555  N
  C1        C1        C5              124.1(9)     -1_566  .      1_555  N
  C2        C1        C5              114.6(8)      1_555  .      1_555  N
  C1        C2        C3              100.7(7)      1_555  .      1_555  N
  C2        C3        C4              105.9(7)      1_555  .      1_555  N
  C3        C4        C5              106.5(7)      1_555  .      1_555  N
  C3        C4        C6              111.9(7)      1_555  .      1_555  N
  C3        C4        C7              110.6(7)      1_555  .      1_555  N
  C5        C4        C6              108.6(7)      1_555  .      1_555  N
  C5        C4        C7              102.6(7)      1_555  .      1_555  N
  C6        C4        C7              115.7(7)      1_555  .      1_555  N
  C1        C5        C4               97.6(7)      1_555  .      1_555  N

_reflns_number_total                   2546
_reflns_limit_h_min                    0
_reflns_limit_h_max                    11
_reflns_limit_k_min                    -12
_reflns_limit_k_max                    12
_reflns_limit_l_min                    -13
_reflns_limit_l_max                    13
_reflns_d_resolution_high              0.885
_reflns_d_resolution_low               10.061
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
