XRD 12 ID = 10030

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####################################################################### # # 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