LMucko/crystallography-open-database huggingface dataset:
Crystal structure of the inclusion complex of β-cyclodextrin with mefenamic acid from high-resolution synchrotron powder-diffraction data in combination with molecular-mechanics calculations
Pop, Mihaela M.; Goubitz, Kees; Borodi, Gheorghe; Bogdan, Mircea; De Ridder, Dirk J. A.; Peschar, Rene; Schenk, Henk; Acta Crystallographica Section B 58 (2002) 1036–1043; doi:10.1107/S010876810201947X

data_2103489
_publ_section_title
;
 Crystal structure of the inclusion complex of \b-cyclodextrin with
 mefenamic acid from high-resolution synchrotron powder-diffraction
 data in combination with molecular-mechanics calculations
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1036
_journal_page_last               1043
_journal_paper_doi               10.1107/S010876810201947X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C55.5 H13.5 N0.9 O36.8'
_chemical_formula_weight         1281.59
_chemical_name_systematic
;
\b-cyclodextrin/mefenamic acid inclusion complex
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.976(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   15.4797(5)
_cell_length_b                   25.5892(10)
_cell_length_c                   9.2973(4)
_cell_measurement_temperature    295
_cell_volume                     3637.7(2)
_computing_cell_refinement       MRIA
_computing_data_reduction        MRIA
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  GSAS
_computing_structure_solution    MRIA
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'ESRF BM16'
_diffrn_radiation_monochromator  'Si(111) double monochromator'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800807
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_density_method    'not measured'
_refine_ls_goodness_of_fit_all   7.08
_refine_ls_number_parameters     141
_refine_ls_number_restraints     126
_refine_ls_shift/esd_max         0.24
_refine_ls_shift/esd_mean        0.04
_reflns_number_observed          2446
_cod_data_source_file            na0142.cif
_cod_data_source_block           2
_cod_original_sg_symbol_Hall     'p_2yb '
_cod_original_sg_symbol_H-M      'P_1_21_1 '
_cod_original_formula_sum        'C55.5 H13.5 N.9 O36.8'
_cod_database_code               2103489
High-pressure structures of α- and δ-ZrMo~2~O~8~
Krogh Andersen, Anne Marie; Carlson, Stefan; Acta Crystallographica Section B 57 (2001) 20–26; doi:10.1107/S0108768100013215

data_2103577
_publ_section_title
;
 High-pressure structures of \a- and \d-ZrMo~2~O~8~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              20
_journal_page_last               26
_journal_paper_doi               10.1107/S0108768100013215
_journal_volume                  57
_journal_year                    2001
_chemical_formula_structural     Zr(Mo4)2
_chemical_formula_sum            'Mo2 O8 Zr'
_chemical_formula_weight         411.10
_chemical_name_systematic        'Zirconium molybdate'
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   10.13792(6)
_cell_length_b                   10.13792(6)
_cell_length_c                   11.71279(15)
_cell_measurement_pressure       200000
_cell_measurement_temperature    298
_cell_volume                     1042.530(16)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .42496
_diffrn_reflns_number            266
_refine_ls_goodness_of_fit_all   .92
_refine_ls_number_parameters     50
_refine_ls_number_reflns         266
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .01
_refine_ls_structure_factor_coef Fsqd
_reflns_number_gt                266
_reflns_number_total             266
_cod_data_source_file            sn0004.cif
_cod_data_source_block           0.20GPa
_cod_original_cell_volume        1042.540(10)
_cod_original_sg_symbol_H-M      'P-3 1 c'
_cod_original_formula_sum        'Mo2 O8 Zr1'
_cod_database_code               2103577
High-pressure structures of α- and δ-ZrMo~2~O~8~
Krogh Andersen, Anne Marie; Carlson, Stefan; Acta Crystallographica Section B 57 (2001) 20–26; doi:10.1107/S0108768100013215

data_2103578
_publ_section_title
;
 High-pressure structures of \a- and \d-ZrMo~2~O~8~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              20
_journal_page_last               26
_journal_paper_doi               10.1107/S0108768100013215
_journal_volume                  57
_journal_year                    2001
_chemical_formula_structural     Zr(Mo4)2
_chemical_formula_sum            'Mo2 O8 Zr'
_chemical_formula_weight         411.10
_chemical_name_systematic        'Zirconium molybdate'
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   10.14778(9)
_cell_length_b                   10.14778(9)
_cell_length_c                   11.6780(2)
_cell_measurement_pressure       320000
_cell_measurement_temperature    298
_cell_volume                     1041.46(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .42496
_diffrn_reflns_number            266
_refine_ls_goodness_of_fit_all   1.14
_refine_ls_number_parameters     54
_refine_ls_number_reflns         266
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .01
_refine_ls_structure_factor_coef Fsqd
_reflns_number_gt                266
_reflns_number_total             266
_cod_data_source_file            sn0004.cif
_cod_data_source_block           0.32GPa
_cod_original_sg_symbol_H-M      'P-3 1 c'
_cod_original_formula_sum        'Mo2 O8 Zr1'
_cod_database_code               2103578
High-pressure structures of α- and δ-ZrMo~2~O~8~
Krogh Andersen, Anne Marie; Carlson, Stefan; Acta Crystallographica Section B 57 (2001) 20–26; doi:10.1107/S0108768100013215

data_2103579
_publ_section_title
;
 High-pressure structures of \a- and \d-ZrMo~2~O~8~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              20
_journal_page_last               26
_journal_paper_doi               10.1107/S0108768100013215
_journal_volume                  57
_journal_year                    2001
_chemical_formula_structural     Zr(Mo4)2
_chemical_formula_sum            'Mo2 O8 Zr'
_chemical_formula_weight         411.10
_chemical_name_systematic        'Zirconium molybdate'
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   10.13896(8)
_cell_length_b                   10.13896(8)
_cell_length_c                   11.60753(19)
_cell_measurement_pressure       420000
_cell_measurement_temperature    298
_cell_volume                     1033.37(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .42496
_diffrn_reflns_number            265
_refine_ls_goodness_of_fit_all   1.41
_refine_ls_number_parameters     22
_refine_ls_number_reflns         265
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .01
_refine_ls_structure_factor_coef Fsqd
_reflns_number_gt                265
_reflns_number_total             265
_cod_data_source_file            sn0004.cif
_cod_data_source_block           0.42GPa
_cod_original_cell_volume        1033.38(2)
_cod_original_sg_symbol_H-M      'P-3 1 c'
_cod_original_formula_sum        'Mo2 O8 Zr1'
_cod_database_code               2103579
High-pressure structures of α- and δ-ZrMo~2~O~8~
Krogh Andersen, Anne Marie; Carlson, Stefan; Acta Crystallographica Section B 57 (2001) 20–26; doi:10.1107/S0108768100013215

data_2103580
_publ_section_title
;
 High-pressure structures of \a- and \d-ZrMo~2~O~8~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              20
_journal_page_last               26
_journal_paper_doi               10.1107/S0108768100013215
_journal_volume                  57
_journal_year                    2001
_chemical_formula_structural     Zr(Mo4)2
_chemical_formula_sum            'Mo2 O8 Zr'
_chemical_formula_weight         411.10
_chemical_name_systematic        'Zirconium molybdate'
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   10.14226(12)
_cell_length_b                   10.14226(12)
_cell_length_c                   11.5334(3)
_cell_measurement_pressure       560000
_cell_measurement_temperature    298
_cell_volume                     1027.44(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .42496
_diffrn_reflns_number            263
_refine_ls_goodness_of_fit_all   1.59
_refine_ls_number_parameters     54
_refine_ls_number_reflns         263
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .01
_refine_ls_structure_factor_coef Fsqd
_reflns_number_gt                263
_reflns_number_total             263
_cod_data_source_file            sn0004.cif
_cod_data_source_block           0.56GPa
_cod_original_cell_volume        1027.46(3)
_cod_original_sg_symbol_H-M      'P-3 1 c'
_cod_original_formula_sum        'Mo2 O8 Zr1'
_cod_database_code               2103580
High-pressure structures of α- and δ-ZrMo~2~O~8~
Krogh Andersen, Anne Marie; Carlson, Stefan; Acta Crystallographica Section B 57 (2001) 20–26; doi:10.1107/S0108768100013215

data_2103581
_publ_section_title
;
 High-pressure structures of \a- and \d-ZrMo~2~O~8~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              20
_journal_page_last               26
_journal_paper_doi               10.1107/S0108768100013215
_journal_volume                  57
_journal_year                    2001
_chemical_formula_structural     Zr(Mo4)2
_chemical_formula_sum            'Mo2 O8 Zr'
_chemical_formula_weight         411.10
_chemical_name_systematic        'Zirconium molybdate'
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   10.13168(11)
_cell_length_b                   10.13168(11)
_cell_length_c                   11.4790(3)
_cell_measurement_pressure       630000
_cell_measurement_temperature    298
_cell_volume                     1020.46(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .42496
_diffrn_reflns_number            261
_refine_ls_goodness_of_fit_all   1.48
_refine_ls_number_parameters     54
_refine_ls_number_reflns         261
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .01
_refine_ls_structure_factor_coef Fsqd
_reflns_number_gt                261
_reflns_number_total             261
_cod_data_source_file            sn0004.cif
_cod_data_source_block           0.63GPa
_cod_original_sg_symbol_H-M      'P-3 1 c'
_cod_original_formula_sum        'Mo2 O8 Zr1'
_cod_database_code               2103581
High-pressure structures of α- and δ-ZrMo~2~O~8~
Krogh Andersen, Anne Marie; Carlson, Stefan; Acta Crystallographica Section B 57 (2001) 20–26; doi:10.1107/S0108768100013215

data_2103582
_publ_section_title
;
 High-pressure structures of \a- and \d-ZrMo~2~O~8~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              20
_journal_page_last               26
_journal_paper_doi               10.1107/S0108768100013215
_journal_volume                  57
_journal_year                    2001
_chemical_formula_structural     Zr(Mo4)2
_chemical_formula_sum            'Mo2 O8 Zr'
_chemical_formula_weight         411.10
_chemical_name_systematic        'Zirconium molybdate'
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   10.13750(11)
_cell_length_b                   10.13750(11)
_cell_length_c                   11.4395(3)
_cell_measurement_pressure       720000
_cell_measurement_temperature    298
_cell_volume                     1018.12(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .42496
_diffrn_reflns_number            261
_refine_ls_goodness_of_fit_all   1.49
_refine_ls_number_parameters     54
_refine_ls_number_reflns         261
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .01
_refine_ls_structure_factor_coef Fsqd
_reflns_number_gt                261
_reflns_number_total             261
_cod_data_source_file            sn0004.cif
_cod_data_source_block           0.72GPa
_cod_original_cell_volume        1018.11(3)
_cod_original_sg_symbol_H-M      'P-3 1 c'
_cod_original_formula_sum        'Mo2 O8 Zr1'
_cod_database_code               2103582
High-pressure structures of α- and δ-ZrMo~2~O~8~
Krogh Andersen, Anne Marie; Carlson, Stefan; Acta Crystallographica Section B 57 (2001) 20–26; doi:10.1107/S0108768100013215

data_2103583
_publ_section_title
;
 High-pressure structures of \a- and \d-ZrMo~2~O~8~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              20
_journal_page_last               26
_journal_paper_doi               10.1107/S0108768100013215
_journal_volume                  57
_journal_year                    2001
_chemical_formula_structural     Zr(Mo4)2
_chemical_formula_sum            'Mo2 O8 Zr'
_chemical_formula_weight         411.10
_chemical_name_systematic        'Zirconium molybdate'
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   10.13183(10)
_cell_length_b                   10.13183(10)
_cell_length_c                   11.3877(3)
_cell_measurement_pressure       800000
_cell_measurement_temperature    298
_cell_volume                     1012.38(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .42496
_diffrn_reflns_number            259
_refine_ls_goodness_of_fit_all   1.32
_refine_ls_number_parameters     54
_refine_ls_number_reflns         259
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .01
_refine_ls_structure_factor_coef Fsqd
_reflns_number_gt                259
_reflns_number_total             259
_cod_data_source_file            sn0004.cif
_cod_data_source_block           0.80GPa
_cod_original_cell_volume        1012.37(3)
_cod_original_sg_symbol_H-M      'P-3 1 c'
_cod_original_formula_sum        'Mo2 O8 Zr1'
_cod_database_code               2103583
High-pressure structures of α- and δ-ZrMo~2~O~8~
Krogh Andersen, Anne Marie; Carlson, Stefan; Acta Crystallographica Section B 57 (2001) 20–26; doi:10.1107/S0108768100013215

data_2103584
_publ_section_title
;
 High-pressure structures of \a- and \d-ZrMo~2~O~8~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              20
_journal_page_last               26
_journal_paper_doi               10.1107/S0108768100013215
_journal_volume                  57
_journal_year                    2001
_chemical_formula_structural     Zr(Mo4)2
_chemical_formula_sum            'Mo2 O8 Zr'
_chemical_formula_weight         411.10
_chemical_name_systematic        'Zirconium molybdate'
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   10.12640(10)
_cell_length_b                   10.12640(10)
_cell_length_c                   11.3252(2)
_cell_measurement_pressure       900000
_cell_measurement_temperature    298
_cell_volume                     1005.74(2)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .42496
_diffrn_reflns_number            259
_refine_ls_goodness_of_fit_all   1.27
_refine_ls_number_parameters     54
_refine_ls_number_reflns         259
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .01
_refine_ls_structure_factor_coef Fsqd
_reflns_number_gt                259
_reflns_number_total             259
_cod_data_source_file            sn0004.cif
_cod_data_source_block           0.90GPa
_cod_original_cell_volume        1005.75(2)
_cod_original_sg_symbol_H-M      'P-3 1 c'
_cod_original_formula_sum        'Mo2 O8 Zr1'
_cod_database_code               2103584
High-pressure structures of α- and δ-ZrMo~2~O~8~
Krogh Andersen, Anne Marie; Carlson, Stefan; Acta Crystallographica Section B 57 (2001) 20–26; doi:10.1107/S0108768100013215

data_2103585
_publ_section_title
;
 High-pressure structures of \a- and \d-ZrMo~2~O~8~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              20
_journal_page_last               26
_journal_paper_doi               10.1107/S0108768100013215
_journal_volume                  57
_journal_year                    2001
_chemical_formula_structural     Zr(Mo4)2
_chemical_formula_sum            'Mo2 O8 Zr'
_chemical_formula_weight         411.10
_chemical_name_systematic        'Zirconium molybdate'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.818(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.8821(3)
_cell_length_b                   5.9699(2)
_cell_length_c                   5.3888(2)
_cell_measurement_pressure       1180000
_cell_measurement_temperature    298
_cell_volume                     317.529(19)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .42496
_diffrn_reflns_number            108
_refine_ls_goodness_of_fit_all   2.04
_refine_ls_number_parameters     53
_refine_ls_number_reflns         108
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .01
_refine_ls_structure_factor_coef Fsqd
_reflns_number_gt                108
_reflns_number_total             108
_cod_data_source_file            sn0004.cif
_cod_data_source_block           1.18GPa
_cod_original_cell_volume        317.53(2)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Mo2 O8 Zr1'
_cod_database_code               2103585
_cod_database_fobs_code          2103585
High-pressure structures of α- and δ-ZrMo~2~O~8~
Krogh Andersen, Anne Marie; Carlson, Stefan; Acta Crystallographica Section B 57 (2001) 20–26; doi:10.1107/S0108768100013215

data_2103586
_publ_section_title
;
 High-pressure structures of \a- and \d-ZrMo~2~O~8~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              20
_journal_page_last               26
_journal_paper_doi               10.1107/S0108768100013215
_journal_volume                  57
_journal_year                    2001
_chemical_formula_structural     Zr(Mo4)2
_chemical_formula_sum            'Mo2 O8 Zr'
_chemical_formula_weight         411.10
_chemical_name_systematic        'Zirconium molybdate'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.004(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.8358(3)
_cell_length_b                   5.98562(18)
_cell_length_c                   5.32344(19)
_cell_measurement_pressure       1480000
_cell_measurement_temperature    298
_cell_volume                     312.978(17)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .42496
_diffrn_reflns_number            106
_refine_ls_goodness_of_fit_all   1.85
_refine_ls_number_parameters     53
_refine_ls_number_reflns         108
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .01
_refine_ls_structure_factor_coef Fsqd
_reflns_number_gt                106
_reflns_number_total             106
_cod_data_source_file            sn0004.cif
_cod_data_source_block           1.48GPa
_cod_original_cell_volume        312.98(2)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Mo2 O8 Zr1'
_cod_database_code               2103586
_cod_database_fobs_code          2103586