LMucko/crystallography-open-database huggingface dataset:
Photophysical, electrochemical, and crystallographic investigation of conjugated fluoreno azomethines and their precursors
Sergio Andrés Pérez Guarìn; Stéphane Dufresne; Derek Tsang; Assa Sylla; W. G. Skene; Journal of Materials Chemistry 17 (2007) 2801–; doi:10.1039/b618098a

data_7202657
_publ_section_title
;
 Photophysical, electrochemical, and crystallographic investigation of
 conjugated fluoreno azomethines and their precursors
;
_journal_issue                   27
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2801
_journal_paper_doi               10.1039/b618098a
_journal_volume                  17
_journal_year                    2007
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2007-03-25 # Formatted by publCIF
;
_cell_angle_alpha                76.898(3)
_cell_angle_beta                 74.505(2)
_cell_angle_gamma                77.736(2)
_cell_length_a                   13.5680(9)
_cell_length_b                   14.9070(10)
_cell_length_c                   24.0773(18)
_cell_volume                     4510.4(5)
_cod_data_source_file            b618098a.txt
_cod_data_source_block           sken25
_cod_original_cell_volume        4510.45
_cod_database_code               7202657
Molecular ordering in bis(phenylenyl)bithiophenes
Stokes, Melissa A.; Kortan, Refik; Amy, Sandrine Rivillon; Katz, Howard E.; Chabal, Yves J.; Kloc, Christian; Siegrist, Theo; Journal of Materials Chemistry 17 (2007) 3427–; doi:10.1039/b701035d

data_7202727
_publ_section_title
;
 Molecular ordering in bis(phenylenyl)bithiophenes
;
_journal_issue                   32
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3427
_journal_paper_doi               10.1039/b701035d
_journal_volume                  17
_journal_year                    2007
_chemical_formula_moiety         'C20 H14 S2 O2'
_chemical_formula_sum            'C20 H14 O2 S2'
_chemical_name_common            5,5'-bis(4-hydroxyphenyl)-2,2'-bithiophene
_chemical_name_systematic        5,5'-bis(4-hydroxyphenyl)-2,2'-bithiophene
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.558(3)
_cell_length_b                   7.665(4)
_cell_length_c                   37.188(25)
_cell_volume                     1584.3(16)
_computing_structure_solution    'FOX http://objcryst.sourceforge.net'
_diffrn_measurement_device_type  'NSLS Beamline X22A'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.2084
_cod_data_source_file            b701035d.txt
_cod_data_source_block           HOPTTPOH
_cod_original_formula_sum        'C20 H14 S2 O2'
_cod_database_code               7202727
Molecular ordering in bis(phenylenyl)bithiophenes
Stokes, Melissa A.; Kortan, Refik; Amy, Sandrine Rivillon; Katz, Howard E.; Chabal, Yves J.; Kloc, Christian; Siegrist, Theo; Journal of Materials Chemistry 17 (2007) 3427–; doi:10.1039/b701035d

data_7202728
_publ_section_title
;
 Molecular ordering in bis(phenylenyl)bithiophenes
;
_journal_issue                   32
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3427
_journal_paper_doi               10.1039/b701035d
_journal_volume                  17
_journal_year                    2007
_chemical_formula_moiety         'C32 H38 S2 O4'
_chemical_formula_sum            'C32 H38 O4 S2'
_chemical_name_common
5,5'-bis-4-(6-hydroxyhexyloxy)-phenyl-2,2'-bithiophene
_chemical_name_systematic
5,5'-bis-4-(6-hydroxyhexyloxy)-phenyl-2,2'-bithiophene
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 96.16(3)
_cell_angle_gamma                90.000
_cell_length_a                   33.056(22)
_cell_length_b                   7.485(4)
_cell_length_c                   5.876(3)
_cell_volume                     1445.5(14)
_computing_structure_solution    'FOX http://objcryst.sourceforge.net'
_diffrn_measurement_device_type  'NSLS Beamline X22A'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.2084
_cod_data_source_file            b701035d.txt
_cod_data_source_block           HO6PTTP6OH
_cod_original_sg_symbol_Hall     ' P 2yb'
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'C32 H38 S2 O4'
_cod_database_code               7202728
The (3 + 2)D structure of oxygen deficient LaSrCuO3.52
Joke Hadermann; Olivier Pérez; Nicolas Créon; Claude Michel; Maryvonne Hervieu; Journal of Materials Chemistry 17 (2007) 2344–; doi:10.1039/b701449j

data_7202742
_publ_section_title
;
 The (3 + 2)D structure of oxygen deficient LaSrCuO3.52
;
_journal_issue                   22
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2344
_journal_paper_doi               10.1039/b701449j
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'Cu La1.111 O3.506 Sr0.889'
_chemical_formula_weight         351.9
_chemical_name_systematic        ' ?'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90.00(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.7587(14)
_cell_length_b                   3.759(2)
_cell_length_c                   13.007(4)
_cell_modulation_dimension       2
_cell_volume                     183.78(13)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.225
_exptl_absorpt_coefficient_mu    0.011
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    6.357
_exptl_crystal_F_000             310
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        125.700
_pd_meas_2theta_range_min        6.000
_pd_meas_number_of_points        2395
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        125.7
_pd_proc_2theta_range_min        6
_pd_proc_ls_background_function  '8 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0447
_pd_proc_ls_prof_wR_expected     0.0883
_pd_proc_ls_prof_wR_factor       0.0575
_refine_ls_extinction_method     none
_refine_ls_number_parameters     40
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.0388
_refine_ls_shift/su_mean         0.0091
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0355
_refine_ls_wR_factor_ref         0.0362
_cod_data_source_file            b701449j.txt
_cod_data_source_block           (I)
_cod_original_cell_volume        183.75(13)
_cod_original_formula_sum        'Cu1 La1.111 O3.506 Sr0.889'
_cod_database_code               7202742
A computational study into the viability of new molecular materials polymorphs based on fully-coordinated inorganic nanoclusters
Bromley, Stefan T.; CrystEngComm 9 (2007) 463–; doi:10.1039/b701689a

data_7202756
_publ_section_title
;
 A computational study into the viability of new molecular materials
 polymorphs based on fully-coordinated inorganic nanoclusters
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              463
_journal_paper_doi               10.1039/b701689a
_journal_volume                  9
_journal_year                    2007
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_audit_creation_date             'Wed Feb 21 18:35:37 2007'
_audit_creation_method           'generated by GDIS v0.87'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_length_a                   8.2485
_cell_length_b                   5.1435
_cell_length_c                   4.7170
_cell_volume                     200.124
_cod_data_source_file            b701689a.txt
_cod_data_source_block           block_1
_cod_struct_determination_method theoretical
_cod_database_code               7202756
A computational study into the viability of new molecular materials polymorphs based on fully-coordinated inorganic nanoclusters
Bromley, Stefan T.; CrystEngComm 9 (2007) 463–; doi:10.1039/b701689a

data_7202757
_publ_section_title
;
 A computational study into the viability of new molecular materials
 polymorphs based on fully-coordinated inorganic nanoclusters
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              463
_journal_paper_doi               10.1039/b701689a
_journal_volume                  9
_journal_year                    2007
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_audit_creation_date             'Wed Feb 21 18:26:39 2007'
_audit_creation_method           'generated by GDIS v0.87'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_length_a                   14.4859
_cell_length_b                   10.0372
_cell_length_c                   43.0025
_cell_volume                     6252.472
_cod_data_source_file            b701689a.txt
_cod_data_source_block           block_1
_cod_struct_determination_method theoretical
_cod_database_code               7202757
A computational study into the viability of new molecular materials polymorphs based on fully-coordinated inorganic nanoclusters
Bromley, Stefan T.; CrystEngComm 9 (2007) 463–; doi:10.1039/b701689a

data_7202758
_publ_section_title
;
 A computational study into the viability of new molecular materials
 polymorphs based on fully-coordinated inorganic nanoclusters
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              463
_journal_paper_doi               10.1039/b701689a
_journal_volume                  9
_journal_year                    2007
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_audit_creation_date             'Wed Feb 21 18:42:42 2007'
_audit_creation_method           'generated by GDIS v0.87'
_cell_angle_alpha                89.83
_cell_angle_beta                 77.77
_cell_angle_gamma                118.05
_cell_length_a                   11.8906
_cell_length_b                   11.1454
_cell_length_c                   20.5398
_cell_volume                     2331.125
_cod_data_source_file            b701689a.txt
_cod_data_source_block           block_1
_cod_struct_determination_method theoretical
_cod_database_code               7202758
Exploring the formation of 3D ferromagnetic cyano-bridged CuII2+x{CuII4[WV(CN)8]4‒2x[WIV(CN)8]2x}·yH2O networks
Podgajny, Robert; Chmel, Nikola Paul; Bałanda, Maria; Tracz, Piotr; Gaweł, Bartłomiej; Zając, Dariusz; Sikora, Marcin; Kapusta, Czesław; Łasocha, Wiesław; Wasiutyński, Tadeusz; Sieklucka, Barbara; Journal of Materials Chemistry 17 (2007) 3308–; doi:10.1039/b703640j

data_7202878
_publ_section_title
;
 Exploring the formation of 3D ferromagnetic cyano-bridged
 CuII2+x{CuII4[WV(CN)8]4--2x[WIV(CN)8]2x}&#x00B7;yH2O networks
;
_journal_issue                   31
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3308
_journal_paper_doi               10.1039/b703640j
_journal_volume                  17
_journal_year                    2007
_chemical_formula_moiety
'Cu2+x, {Cu4 [W(V)(CN)8]4-2x; [W(IV)(CN)8]2x}.5H2O ; x=0.44(6)'
_chemical_formula_sum            'C32 H10 Cu6.44 N32 O5 W4'
_chemical_formula_weight         2067.279
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2695(9)
_cell_length_b                   7.2695(9)
_cell_length_c                   28.268(5)
_cell_volume                     1493.8(4)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_process_details   '(Jana2000; Petricek and Dusek, 2000)'
_exptl_crystal_F_000             937
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.04
_pd_meas_2theta_range_max        59.980
_pd_meas_2theta_range_min        4.060
_pd_meas_number_of_points        1399
_pd_proc_2theta_range_inc        0.04
_pd_proc_2theta_range_max        59.98
_pd_proc_2theta_range_min        4.06
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0718
_pd_proc_ls_prof_wR_expected     0.0210
_pd_proc_ls_prof_wR_factor       0.0985
_refine_ls_extinction_method     none
_refine_ls_number_parameters     15
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.0479
_refine_ls_shift/su_mean         0.0090
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0249
_refine_ls_wR_factor_ref         0.0249
_cod_data_source_file            b703640j.txt
_cod_data_source_block           (I)_compound_2
_cod_original_sg_symbol_Hall     '-I 4;-2'
_cod_original_formula_sum        'C32 H10 Cu6.44 W4 N32 O5'
_cod_database_code               7202878
Exploring the formation of 3D ferromagnetic cyano-bridged CuII2+x{CuII4[WV(CN)8]4‒2x[WIV(CN)8]2x}·yH2O networks
Podgajny, Robert; Chmel, Nikola Paul; Bałanda, Maria; Tracz, Piotr; Gaweł, Bartłomiej; Zając, Dariusz; Sikora, Marcin; Kapusta, Czesław; Łasocha, Wiesław; Wasiutyński, Tadeusz; Sieklucka, Barbara; Journal of Materials Chemistry 17 (2007) 3308–; doi:10.1039/b703640j

data_7202879
_publ_section_title
;
 Exploring the formation of 3D ferromagnetic cyano-bridged
 CuII2+x{CuII4[WV(CN)8]4--2x[WIV(CN)8]2x}&#x00B7;yH2O networks
;
_journal_issue                   31
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3308
_journal_paper_doi               10.1039/b703640j
_journal_volume                  17
_journal_year                    2007
_chemical_formula_moiety
'Cu2+x, {Cu4 [W(V)(CN)8]4-2x; [W(IV)(CN)8]2x}.4H2O ; x=0.94(6)'
_chemical_formula_sum            'C32 H8 Cu6.94 N32 O4 W4'
_chemical_formula_weight         2081.037
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2858(9)
_cell_length_b                   7.2858(9)
_cell_length_c                   28.282(5)
_cell_volume                     1501.3(4)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      273
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_process_details   '(Jana2000; Petricek and Dusek, 2000)'
_exptl_crystal_F_000             945
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        89.990
_pd_meas_2theta_range_min        5.030
_pd_meas_number_of_points        4249
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        89.99
_pd_proc_2theta_range_min        5.03
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1001
_pd_proc_ls_prof_wR_expected     0.0195
_pd_proc_ls_prof_wR_factor       0.1576
_refine_ls_extinction_method     none
_refine_ls_number_parameters     12
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.0252
_refine_ls_shift/su_mean         0.0041
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0436
_cod_data_source_file            b703640j.txt
_cod_data_source_block           I_compound_3
_cod_original_sg_symbol_Hall     '-I 4;-2'
_cod_original_formula_sum        'C32 H8 Cu6.94 W4 N32 O4'
_cod_database_code               7202879
Polymorphism in benzamide: solving a 175-year-old riddle.
Thun, Jürgen; Seyfarth, Lena; Senker, Jürgen; Dinnebier, Robert E.; Breu, Josef; Angewandte Chemie (International ed. in English) 46 (2007) 6729–6731; doi:10.1002/anie.200701383

data_1500039
_publ_section_title
;
 Polymorphism in benzamide: solving a 175-year-old riddle.
;
_journal_issue                   35
_journal_name_full
'Angewandte Chemie (International ed. in English)'
_journal_page_first              6729
_journal_page_last               6731
_journal_paper_doi               10.1002/anie.200701383
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C7 H7 N O'
_chemical_name_common            Benzamide
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2008-06-03 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 101.2914(20)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.05506(12)
_cell_length_b                   5.51404(14)
_cell_length_c                   22.95644(91)
_cell_volume                     627.50(3)
_exptl_crystal_colour            colorless
_exptl_crystal_description       needles
_exptl_crystal_preparation       'coolling crystallisation out of water'
_cod_data_source_file            Benzamid_Phase3.CIF
_cod_data_source_block           I
_cod_original_cell_volume        627.498(33)
_cod_database_code               1500039
Electrochemical and Photophysical Properties of DNA Metallo-intercalators Containing the Ruthenium(II) Tris(1-pyrazolyl)methane Unit
Simon P. Foxon; Clive Metcalfe; Harry Adams; Michelle Webb; Jim A. Thomas; Inorganic Chemistry 46 (2007) 409–416; doi:10.1021/ic0607134

data_4306841
_publ_section_title
;
Electrochemical and Photophysical Properties of DNA Metallo-intercalators
Containing the Ruthenium(II) Tris(1-pyrazolyl)methane Unit
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              409
_journal_page_last               416
_journal_paper_doi               10.1021/ic0607134
_journal_volume                  46
_journal_year                    2007
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.166(4)
_cell_angle_beta                 79.112(4)
_cell_angle_gamma                67.478(4)
_cell_length_a                   11.264(2)
_cell_length_b                   12.560(3)
_cell_length_c                   18.618(4)
_cell_volume                     2388.1(9)
_cod_data_source_file            ic0607134si20060427_050019.cif
_cod_data_source_block           aald1m
_cod_original_cell_volume        2388.06
_cod_database_code               4306841
Role of the Hydroxyl-Water Hydrogen-Bond Network in Structural Transitions and Selectivity toward Cesium in Cs0.38(D1.08H0.54)SiTi2O7.(D0.86H0.14)2O Crystalline Silicotitanate
Aaron J. Celestian; John B. Parise; Ronald I. Smith; Brian H. Toby; Abraham Clearfield; Inorganic Chemistry 46 (2007) 1081–1089; doi:10.1021/ic0611387

data_4306901
_publ_contact_author_address
;Stony Brook University
Earth and Space Sci. Bldg.
Department of Geosciences
;
_publ_contact_author_email       acelesti@ic.sunysb.edu
_publ_contact_author_name        'Aaron Celestian'
_publ_contact_author_phone       631-632-1924
_publ_section_title
;
Role of the Hydroxyl-Water Hydrogen-Bond Network in Structural
Transitions and Selectivity toward Cesium in
Cs0.38(D1.08H0.54)SiTi2O7.(D0.86H0.14)2O Crystalline Silicotitanate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1081
_journal_page_last               1089
_journal_paper_doi               10.1021/ic0611387
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Cs0.38 D2.8 H0.83 O8 Si Ti2'
_chemical_formula_weight         308.18
_chemical_name_systematic        ' ?'
_space_group_IT_number           132
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2c'
_symmetry_space_group_name_H-M   'P 42/m c m'
_audit_author_name               aaron
_audit_creation_date             2006-10-28T19:42
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-10-28T19:42  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.86023(14)
_cell_length_b                   7.86023
_cell_length_c                   11.9051(4)
_cell_volume                     735.54(3)
_computing_structure_refinement  GSAS
_pd_phase_name                   D_CsCST
_pd_proc_ls_prof_R_factor        0.0060
_pd_proc_ls_prof_wR_factor       0.0063
_refine_ls_goodness_of_fit_all   2.53
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            ic0611387si20061030_021833_1.cif
_cod_data_source_block           CSCST_ISIS_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (749
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (162 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        735.533(20)
_cod_original_formula_sum        'Cs0.38 D2.80 H0.83 O8.00 Si Ti2'
_cod_database_code               4306901