LMucko/crystallography-open-database huggingface dataset:
Crystal Chemistry and Luminescent Properties of Red-Emitting CsGd1-xEux(MoO4)2 Solid-Solution Phosphors
Pinglu Shi; Zhiguo Xia; Molokeev Maxim; Victor Atuchin; Dalton Transactions 43 (2014) 9669–9676; doi:10.1039/C4DT00339J

data_7036115
_publ_section_title
;
 Crystal Chemistry and Luminescent Properties of Red-Emitting
 CsGd1-xEux(MoO4)2 Solid-Solution Phosphors
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              9669
_journal_page_last               9676
_journal_paper_doi               10.1039/C4DT00339J
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'Eu0.80 Gd1.20 Mo4 O16, 2(Cs)'
_chemical_formula_sum            'Cs2 Eu0.8 Gd1.2 Mo4 O16'
_chemical_formula_weight         1215.86
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.0845(60)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.52642(21)
_cell_length_b                   5.08366(23)
_cell_length_c                   8.07016(80)
_cell_measurement_temperature    300
_cell_volume                     390.76(4)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    117.019
_exptl_crystal_density_diffrn    5.166714
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.020254
_pd_meas_2theta_range_max        120.007927
_pd_meas_2theta_range_min        5.002363
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Prefered orientation on (100)
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        3.263
_pd_proc_ls_prof_wR_expected     2.578
_pd_proc_ls_prof_wR_factor       4.390
_pd_proc_number_of_points        5678.1655
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.703
_refine_ls_R_I_factor            1.19
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            CsEu0p4Gd0p6Mo2O8.cif
_cod_data_source_block           a
_cod_original_cell_volume        390.760(44)
_cod_original_sg_symbol_Hall
;
-P 2yc
;
_cod_original_sg_symbol_H-M      P2/c
_cod_original_formula_sum
;
Cs2 Eu0.80 Gd1.20 Mo4 O16
;
_cod_database_code               7036115
_cod_database_fobs_code          7036115
Crystal Chemistry and Luminescent Properties of Red-Emitting CsGd1-xEux(MoO4)2 Solid-Solution Phosphors
Pinglu Shi; Zhiguo Xia; Molokeev Maxim; Victor Atuchin; Dalton Transactions 43 (2014) 9669–9676; doi:10.1039/C4DT00339J

data_7036116
_publ_section_title
;
 Crystal Chemistry and Luminescent Properties of Red-Emitting
 CsGd1-xEux(MoO4)2 Solid-Solution Phosphors
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              9669
_journal_page_last               9676
_journal_paper_doi               10.1039/C4DT00339J
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'Eu0.40 Gd1.60 Mo4 O16, 2(Cs)'
_chemical_formula_sum            'Cs2 Eu0.4 Gd1.6 Mo4 O16'
_chemical_formula_weight         1217.952
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.1539(55)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.52609(15)
_cell_length_b                   5.08097(18)
_cell_length_c                   8.06233(64)
_cell_measurement_temperature    300
_cell_volume                     390.15(3)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    116.689
_exptl_crystal_density_diffrn    5.183767
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.020254
_pd_meas_2theta_range_max        120.007927
_pd_meas_2theta_range_min        5.002363
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Prefered orientation on (100)
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        2.997
_pd_proc_ls_prof_wR_expected     2.494
_pd_proc_ls_prof_wR_factor       3.899
_pd_proc_number_of_points        5678.1655
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.564
_refine_ls_R_I_factor            0.82
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            CsEu0p2Gd0p8Mo2O8.cif
_cod_data_source_block           a
_cod_original_cell_volume        390.152(34)
_cod_original_sg_symbol_Hall
;
-P 2yc
;
_cod_original_sg_symbol_H-M      P2/c
_cod_original_formula_sum
;
Cs2 Eu0.40 Gd1.60 Mo4 O16
;
_cod_database_code               7036116
_cod_database_fobs_code          7036116
Crystal Chemistry and Luminescent Properties of Red-Emitting CsGd1-xEux(MoO4)2 Solid-Solution Phosphors
Pinglu Shi; Zhiguo Xia; Molokeev Maxim; Victor Atuchin; Dalton Transactions 43 (2014) 9669–9676; doi:10.1039/C4DT00339J

data_7036117
_publ_section_title
;
 Crystal Chemistry and Luminescent Properties of Red-Emitting
 CsGd1-xEux(MoO4)2 Solid-Solution Phosphors
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              9669
_journal_page_last               9676
_journal_paper_doi               10.1039/C4DT00339J
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'Eu0.10 Gd1.90 Mo4 O16, 2(Cs)'
_chemical_formula_sum            'Cs2 Eu0.1 Gd1.9 Mo4 O16'
_chemical_formula_weight         1219.55
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.1920(52)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.52748(19)
_cell_length_b                   5.08068(17)
_cell_length_c                   8.05913(52)
_cell_measurement_temperature    300
_cell_volume                     390.03(3)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    116.341
_exptl_crystal_density_diffrn    5.191867
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.020254
_pd_meas_2theta_range_max        120.007927
_pd_meas_2theta_range_min        5.002363
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Prefered orientation on (100)
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        3.163
_pd_proc_ls_prof_wR_expected     2.442
_pd_proc_ls_prof_wR_factor       4.129
_pd_proc_number_of_points        5678.1655
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.691
_refine_ls_R_I_factor            1.24
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            CsEu0p05Gd0p95Mo2O8.cif
_cod_data_source_block           a
_cod_original_cell_volume        390.027(30)
_cod_original_sg_symbol_Hall
;
-P 2yc
;
_cod_original_sg_symbol_H-M      P2/c
_cod_original_formula_sum
;
Cs2 Eu0.10 Gd1.90 Mo4 O16
;
_cod_database_code               7036117
_cod_database_fobs_code          7036117
Crystal Chemistry and Luminescent Properties of Red-Emitting CsGd1-xEux(MoO4)2 Solid-Solution Phosphors
Pinglu Shi; Zhiguo Xia; Molokeev Maxim; Victor Atuchin; Dalton Transactions 43 (2014) 9669–9676; doi:10.1039/C4DT00339J

data_7036118
_publ_section_title
;
 Crystal Chemistry and Luminescent Properties of Red-Emitting
 CsGd1-xEux(MoO4)2 Solid-Solution Phosphors
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              9669
_journal_page_last               9676
_journal_paper_doi               10.1039/C4DT00339J
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'Gd Mo2 O8, Cs'
_chemical_formula_sum            'Cs Gd Mo2 O8'
_chemical_formula_weight         610.033
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.2458(58)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.52885(20)
_cell_length_b                   5.08230(23)
_cell_length_c                   8.05626(72)
_cell_measurement_temperature    300
_cell_volume                     390.06(4)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    116.204
_exptl_crystal_density_diffrn    5.193996
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.020254
_pd_meas_2theta_range_max        120.007927
_pd_meas_2theta_range_min        5.002363
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Prefered orientation on (100)
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        3.417
_pd_proc_ls_prof_wR_expected     2.414
_pd_proc_ls_prof_wR_factor       4.557
_pd_proc_number_of_points        5678.1655
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.888
_refine_ls_R_I_factor            1.39
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            CsGdMo2O8.cif
_cod_data_source_block           a
_cod_original_cell_volume        390.060(40)
_cod_original_sg_symbol_Hall
;
-P 2yc
;
_cod_original_sg_symbol_H-M      P2/c
_cod_original_formula_sum
;
Cs Gd Mo2 O8
;
_cod_database_code               7036118
_cod_database_fobs_code          7036118
Observation of Superconductivity in Tetragonal FeS.
Lai, Xiaofang; Zhang, Hui; Wang, Yingqi; Wang, Xin; Zhang, Xian; Lin, Jianhua; Huang, Fuqiang; Journal of the American Chemical Society 137 (2015) 10148–10151; doi:10.1021/jacs.5b06687

data_4124261
_publ_section_title
;
 Observation of Superconductivity in Tetragonal FeS.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10148
_journal_page_last               10151
_journal_paper_doi               10.1021/jacs.5b06687
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'Fe S'
_chemical_formula_sum            'Fe S'
_chemical_formula_weight         87.91
_chemical_name_systematic        ' ?'
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   3.6802(5)
_cell_length_b                   3.6802(5)
_cell_length_c                   5.0307(7)
_cell_measurement_temperature    298
_cell_volume                     68.135(16)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bruker D8 Focus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_colour            black
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        79.98000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        3750
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        80.0079
_pd_proc_2theta_range_min        5.0279
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        1.2696
_pd_proc_ls_prof_wR_expected     1.3939
_pd_proc_ls_prof_wR_factor       1.6212
_pd_proc_wavelength              1.540530
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.16
_refine_ls_number_parameters     70
_refine_ls_number_reflns         47
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            1.2598
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_cod_data_source_file            ja5b06687_si_001.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4124261.cif.
;
_cod_original_cell_volume        68.134(15)
_cod_original_sg_symbol_H-M      'P 4/N M M'
_cod_database_code               4124261
Development and cell imaging applications of a novel fluorescent probe for Cu2+
Yuan, Yuehua; Tian, Maozhong; Wang, Junling; Xie, Hai; Qin, Jun; Feng, Feng; RSC Adv.  (2015) –; doi:10.1039/C5RA11589B

data_7221767
_publ_section_title
;
 Development and cell imaging applications of a novel fluorescent probe
 for Cu2+
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA11589B
_journal_year                    2015
_chemical_formula_sum            'C26 H32 N4 O2'
_chemical_formula_weight         432.560
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2013-07-21
_audit_creation_method
;
Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_audit_update_record
;
2015-08-06 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                112.090(4)
_cell_angle_beta                 90.068(3)
_cell_angle_gamma                99.006(4)
_cell_formula_units_Z            8
_cell_length_a                   11.7693(5)
_cell_length_b                   19.6839(10)
_cell_length_c                   22.7064(7)
_cell_volume                     4803.7(4)
_refine_ls_R_factor_all          0.111
_cod_data_source_file            c5ra11589b2.cif
_cod_data_source_block           tmz130705-1_t20
_cod_original_cell_volume        4803.7(3)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7221767
Phasenumwandlungen von Li In Se2 unter Druck
Beister, H.J.; Syassen, K.; Kuehn, G.; Hoenle, W.; Zeitschrift fuer Kristallographie (149,1979-) 186 (1989) 27–28; doi:

data_8103911
_publ_section_title
;
 Phasenumwandlungen von Li In Se2 unter Druck
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              27
_journal_page_last               28
_journal_volume                  186
_journal_year                    1989
_chemical_formula_sum            'In Li Se2'
_chemical_name_systematic        'Li In Se2'
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.56
_cell_length_b                   5.56
_cell_length_c                   5.56
_cell_volume                     171.880
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Beister_ZEKRDZ_1989_1578.cif
_cod_data_source_block           In1Li1Se2
_cod_original_cell_volume        171.8796
_cod_original_formula_sum        'In1 Li1 Se2'
_cod_database_code               8103911
Heat capacity, structure, and p-T phase diagram of elpasolite (NH4)2KMoO3F3
I.N. Flerov; M.V. Gorev; V.D. Fokina; A.F. Bovina; M.S. Molokeev; E.I. Pogoreltsev; N.M. Laptash; Physics of the Solid State 49 (2007) 141–147; doi:10.1134/S1063783407010234

data_1529417
_publ_contact_author_address
;
Kirensky Institute of Physics of SB RAS 
Akademgorodok 50-38
660036 Krasnoyarsk
Russia 
;
_publ_contact_author_email       msmolokeev@gmail.com
_publ_contact_author_fax         +(3912)43-89-23
_publ_contact_author_name        'Molokeev Maxim'
_publ_contact_author_phone       +7-950-437-17-72
_publ_section_title
;
 Heat capacity, structure, and p-T phase diagram of elpasolite
 (NH4)2KMoO3F3
;
_journal_issue                   1
_journal_name_full               'Physics of the Solid State'
_journal_page_first              141
_journal_page_last               147
_journal_paper_doi               10.1134/S1063783407010234
_journal_volume                  49
_journal_year                    2007
_chemical_formula_sum            'F3 H12 K Mo N3 O3'
_chemical_formula_weight         276.34
_chemical_name_systematic        ' ?'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.01011(10)
_cell_length_b                   9.01011(10)
_cell_length_c                   9.01011(10)
_cell_volume                     731.459(14)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        110.00000
_pd_meas_2theta_range_min        16.00000
_pd_meas_number_of_points        4701
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        110.0343
_pd_proc_2theta_range_min        16.0343
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        7.0241
_pd_proc_ls_prof_wR_expected     6.4985
_pd_proc_ls_prof_wR_factor       9.4254
_pd_proc_wavelength              1.540600
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     22
_refine_ls_number_reflns         90
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.8308
_cod_data_source_file            NH42KMoO3F3.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_cell_volume        731.458(14)
_cod_original_sg_symbol_H-M      'F M 3 M'
_cod_database_code               1529417
_pd_proc_ls_prof_cr_factor       13.8412
_pd_proc_ls_prof_cwr_factor      14.4675
_pd_proc_ls_prof_cwr_expected    9.9749
_pd_proc_ls_prof_chi2            2.1036
_pd_proc_ls_prof_echi2           2.1464
Mechanism and nature of phase transitions in the (NH4)3MoO3F3 oxyfluoride
I.N. Flerov; V.D. Fokina; A.F. Bovina; E.V. Bogdanov; M.S. Molokeev; A.G. Kocharova; E.I. Pogoreltsev; N.M. Laptash; Physics of the Solid State 50 (2008) 515–524; doi:10.1134/S1063783408030219

data_1529419
_publ_contact_author_address
;
Kirensky Institute of Physics of SB RAS 
Akademgorodok 50-38
660036 Krasnoyarsk
Russia 
;
_publ_contact_author_email       msmolokeev@gmail.com
_publ_contact_author_fax         +(3912)43-89-23
_publ_contact_author_name        'Molokeev Maxim'
_publ_contact_author_phone       +7-950-437-17-72
_publ_section_title
;
 Mechanism and nature of phase transitions in the (NH4)3MoO3F3 oxyfluoride
;
_journal_issue                   3
_journal_name_full               'Physics of the Solid State'
_journal_page_first              515
_journal_page_last               524
_journal_paper_doi               10.1134/S1063783408030219
_journal_volume                  50
_journal_year                    2008
_chemical_formula_sum            'F3 H12 Mo N3 O3'
_chemical_formula_weight         243.18
_chemical_name_systematic        ' ?'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.13210
_cell_length_b                   9.13210
_cell_length_c                   9.13210
_cell_volume                     761.574
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        110.00000
_pd_meas_2theta_range_min        15.00000
_pd_meas_number_of_points        4751
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        110.0079
_pd_proc_2theta_range_min        15.0079
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        8.9433
_pd_proc_ls_prof_wR_expected     6.5526
_pd_proc_ls_prof_wR_factor       11.8344
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     17
_refine_ls_number_reflns         82
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            8.7848
_cod_data_source_file            nh43moo3f3.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_cell_volume        761.57428
_cod_original_sg_symbol_H-M      'F M 3 M'
_cod_database_code               1529419
_pd_proc_ls_prof_cr_factor       26.0445
_pd_proc_ls_prof_cwr_factor      22.0909
_pd_proc_ls_prof_cwr_expected    12.2316
_pd_proc_ls_prof_chi2            3.2618
_pd_proc_ls_prof_echi2           3.4771