XRD 12 ID = 10030
Notice: ob_clean(): Failed to delete buffer. No buffer to delete in /var/www/IZA-SC/XRD_cif.php on line 26
Warning: Cannot modify header information - headers already sent by (output started at /var/www/IZA-SC/XRD_cif.php:11) in /var/www/IZA-SC/XRD_cif.php on line 27
Warning: Cannot modify header information - headers already sent by (output started at /var/www/IZA-SC/XRD_cif.php:11) in /var/www/IZA-SC/XRD_cif.php on line 28
Warning: Cannot modify header information - headers already sent by (output started at /var/www/IZA-SC/XRD_cif.php:11) in /var/www/IZA-SC/XRD_cif.php on line 29
Warning: Cannot modify header information - headers already sent by (output started at /var/www/IZA-SC/XRD_cif.php:11) in /var/www/IZA-SC/XRD_cif.php on line 30
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_As-made_PST-31_publ
_audit_block_doi 10.5517/ccdc.csd.cc26jpn3
_database_code_depnum_ccdc_archive 'CCDC 2041835'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.202015483 2021
loop_
_audit_author_name
_audit_author_address
'Donghui Jo'
;KRICT
South Korea
;
_audit_update_record
;
2020-11-02 deposited with the CCDC. 2021-08-07 downloaded from the CCDC.
;
_pd_block_id 2020-07-06T17:01|As-made_PST-31|Jo|PAL
_audit_creation_method 'from EXP file using GSAS2CIF'
_audit_creation_date 2020-07-06T17:01
#=============================================================================
# 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
_refine_ls_shift/su_max 0.03
_refine_ls_shift/su_mean 0.00
_computing_structure_refinement GSAS
_refine_ls_number_parameters 172
_refine_ls_goodness_of_fit_all 1.77
_refine_ls_number_restraints 150
_refine_ls_matrix_type full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA
_pd_char_particle_morphology ?
_chemical_name_systematic 'As-made PST-31'
_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_description '< 100 nm'
_cell_measurement_temperature 298
_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 As-made_PST-31
_cell_length_a 13.9261(5)
_cell_length_b 14.4188(4)
_cell_length_c 17.3718(7)
_cell_angle_alpha 90.0
_cell_angle_beta 129.2048(16)
_cell_angle_gamma 90.0
_cell_volume 2702.99(16)
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M P21/c
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x,-y+1/2,+z+1/2
# 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 0.33214(22) 0.43375(22) 0.04656(18) 1.0 Uiso 0.01348(18) 4
Si Si2 0.59942(22) 0.10842(22) 0.33167(18) 1.0 Uiso 0.01348(18) 4
Si Si3 0.44166(22) 0.10163(22) 0.10391(18) 1.0 Uiso 0.01348(18) 4
Si Si4 0.28640(22) 0.57969(22) 0.50483(18) 1.0 Uiso 0.01348(18) 4
Si Si5 0.26647(22) 0.79398(21) 0.13969(18) 1.0 Uiso 0.01348(18) 4
Si Si6 0.61097(23) 0.37489(21) 0.14682(18) 1.0 Uiso 0.01348(18) 4
Si Si7 0.23307(20) 0.05076(22) 0.32719(18) 1.0 Uiso 0.01348(18) 4
Si Si8 0.38402(23) 0.20309(21) 0.31387(18) 1.0 Uiso 0.01348(18) 4
Si Si9 0.26193(19) 0.24784(19) 0.09636(17) 1.0 Uiso 0.01348(18) 4
Si Si10 0.00627(23) 0.34921(20) 0.47828(18) 1.0 Uiso 0.01348(18) 4
Si Si11 0.00922(22) 0.52598(22) 0.37978(17) 1.0 Uiso 0.01348(18) 4
Si Si12 0.55942(22) 0.20761(22) 0.01890(18) 1.0 Uiso 0.01348(18) 4
O O1 0.32143(22) 0.52410(14) 0.09405(15) 1.0 Uiso 0.01369 4
O O2 0.47526(13) 0.41394(23) 0.09868(20) 1.0 Uiso 0.01369 4
O O3 0.25568(21) 0.05165(26) 0.42988(10) 1.0 Uiso 0.01369 4
O O4 0.27620(19) 0.34747(13) 0.06437(16) 1.0 Uiso 0.01369 4
O O5 0.54541(25) 0.07988(24) 0.22108(11) 1.0 Uiso 0.01369 4
O O6 0.31167(19) 0.69638(13) 0.13049(19) 1.0 Uiso 0.01369 4
O O7 0.48623(13) 0.13297(19) 0.33106(15) 1.0 Uiso 0.01369 4
O O8 0.37748(21) 0.00791(13) 0.04458(20) 1.0 Uiso 0.01369 4
O O9 0.34005(14) 0.17204(14) 0.08801(15) 1.0 Uiso 0.01369 4
O O10 0.50727(14) 0.15034(18) 0.06433(11) 1.0 Uiso 0.01369 4
O O11 0.70175(18) 0.37448(16) 0.40540(11) 1.0 Uiso 0.01369 4
O O12 0.14700(14) 0.54598(23) 0.41952(19) 1.0 Uiso 0.01369 4
O O13 0.67603(14) 0.15459(17) 0.04094(14) 1.0 Uiso 0.01369 4
O O14 0.66321(25) 0.31639(20) 0.24494(11) 1.0 Uiso 0.01369 4
O O15 0.12014(14) 0.79008(20) 0.08102(21) 1.0 Uiso 0.01369 4
O O16 0.70146(17) 0.46115(14) 0.17624(18) 1.0 Uiso 0.01369 4
O O17 0.60404(22) 0.30937(14) 0.06910(13) 1.0 Uiso 0.01369 4
O O18 0.28810(15) 0.14364(15) 0.31702(15) 1.0 Uiso 0.01369 4
O O19 0.08621(18) 0.04523(25) 0.23741(14) 1.0 Uiso 0.01369 4
O O20 0.31135(24) 0.25321(22) 0.20868(11) 1.0 Uiso 0.01369 4
O O21 0.45115(27) 0.27994(18) 0.40078(13) 1.0 Uiso 0.01369 4
O O22 0.11870(15) 0.22055(18) 0.02372(21) 1.0 Uiso 0.01369 4
O O23 -0.00131(22) 0.41949(13) 0.40217(14) 1.0 Uiso 0.01369 4
O O24 0.02310(18) 0.09304(17) 0.06515(11) 1.0 Uiso 0.01369 4
N N1 0.04722(28) 0.43513(25) 0.16675(27) 1.0 Uiso 0.08 4
N N2 0.14618(28) 0.40843(26) 0.25480(28) 1.0 Uiso 0.08 4
C C1 0.0460(5) 0.5177(6) 0.11930(31) 1.0 Uiso 0.08 4
C C2 0.2640(5) 0.4539(6) 0.3106(6) 1.0 Uiso 0.08 4
C C3 0.12100(34) 0.3330(4) 0.28423(31) 1.0 Uiso 0.08 4
C C4 -0.00033(29) 0.31112(28) 0.21444(28) 1.0 Uiso 0.08 4
C C5 -0.0503(4) 0.3732(4) 0.13342(31) 1.0 Uiso 0.08 4
C C6 -0.0585(6) 0.2318(6) 0.2202(5) 1.0 Uiso 0.08 4
C C7 0.0674(4) 0.5112(10) 0.04644(35) 1.0 Uiso 0.08 4
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum 'C7 N2 O24 Si12'
_chemical_formula_weight 833.10
_cell_formula_units_Z 4