LMucko/crystallography-open-database huggingface dataset:
Discovery of Elgoresyite, (Mg,Fe)5Si2O9: Implications for novel iron-magnesium silicates in rocky planetary interiors
Bindi, L.; Bykova, E.; Ovsyannikov, S.V.; McCammon, C.; Kupenko, I.; Ismailova, L.; Dubrovinsky, L.; Xie, X.; ACS Earth and Space Chemistry 5 (2021) 2124–2130; doi:10.1021/acsearthspacechem.1c00157

data_4518947
_publ_section_title
;
 Discovery of Elgoresyite, (Mg,Fe)5Si2O9: Implications for novel
 iron-magnesium silicates in rocky planetary interiors
;
_journal_name_full               'ACS Earth and Space Chemistry'
_journal_page_first              2124
_journal_page_last               2130
_journal_paper_doi               10.1021/acsearthspacechem.1c00157
_journal_volume                  5
_journal_year                    2021
_chemical_formula_sum            'Al0.05 Ca0.02 Fe1.6 Mg3.38 Na0.03 O9 Si1.95'
_chemical_name_common            (Mg,Fe)5Si2O9
_chemical_name_mineral           elgoresyite
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 94.233(4)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            2
_cell_length_a                   9.3946(4)
_cell_length_b                   2.76400(10)
_cell_length_c                   11.0804(5)
_cell_volume                     286.94(2)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            elgoresyite.cif
_cod_data_source_block           elgoresyite
_cod_original_cell_volume        286.936276
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum
'Mg3.38 Si1.95 Fe1.60 Al0.05 Na0.03 Ca0.02 O9'
_cod_database_code               4518947
Poirierite, a dense metastable polymorph of magnesium iron silicate in shocked meteorites
Tomioka, N.; Bindi, L.; Okuchi, T.; Miyahara, M.; Iitaka, T.; Li, Z.; Kawatsu, T.; Xie, X.; Purevjav, N.; Tani, R.; Kodama, Y.; Communications Earth and Environment 2 (2021) 1–8; doi:10.1038/s43247-020-00090-7

data_1564482
_publ_section_title
;
 Poirierite, a dense metastable polymorph of magnesium iron silicate in
 shocked meteorites
;
_journal_name_full               'Communications Earth and Environment'
_journal_page_first              1
_journal_page_last               8
_journal_paper_doi               10.1038/s43247-020-00090-7
_journal_volume                  2
_journal_year                    2021
_chemical_formula_sum            'Fe0.04 Mg1.96 O4 Si'
_chemical_name_common            (Mg1.96Fe0.04)SiO4
_chemical_name_mineral           poirierite
_space_group_IT_number           51
_space_group_name_Hall           '-P 2a 2a'
_space_group_name_H-M_alt        'P m m a'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            2
_cell_length_a                   5.802(11)
_cell_length_b                   2.905(9)
_cell_length_c                   8.411(16)
_cell_volume                     141.8(6)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            poirierite.cif
_cod_data_source_block           poirierite
_cod_original_formula_sum        'Mg1.96 Fe0.04 Si1.0 O4.0'
_cod_database_code               1564482
Natural bentorite-Cr3+ derivate of ettringite: determination of crystal structure
Yurii V. Seryotkin; Ella V. Sokol; Svetlana N. Kokh; Victor V. Sharygin; Physics and Chemistry of Minerals 46 (2019) 553–570; doi:10.1007/s00269-019-01022-4

data_1564527
_publ_section_title
;
 Natural bentorite-Cr3+ derivate of ettringite: determination of crystal
 structure
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              553
_journal_page_last               570
_journal_paper_doi               10.1007/s00269-019-01022-4
_journal_volume                  46
_journal_year                    2019
_chemical_formula_moiety
'Cr H6 O6, Cr H6 O6, 3(O4 S), 24(H2 O), 3(O), 6(Ca)'
_chemical_formula_sum            'Ca6 Cr2 H64 O50 S3'
_chemical_formula_weight         1305.13
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            2
_cell_length_a                   11.16150(5)
_cell_length_b                   11.16150(5)
_cell_length_c                   21.63017(19)
_cell_volume                     2333.65(3)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.39996(4)
_exptl_absorpt_coefficient_mu    0.284
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_F_000             1368
_pd_proc_ls_prof_R_factor        0.0888
_pd_proc_ls_prof_wR_factor       0.1184
_refine_ls_goodness_of_fit_ref   3.33
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2084
_refine_ls_R_Fsqd_factor         0.0655
_cod_data_source_file            bentorite-100K.cif
_cod_data_source_block           bentorite
_cod_original_cell_volume        2333.650(19)
_cod_original_formula_sum        'H64 Ca6 Cr2 O50 S3'
_cod_database_code               1564527
Theoretical Modeling (Sparkle RM1 and PM7) and Crystal Structures of the Luminescent Dinuclear Sm(III) and Eu(III) Complexes of 6,6,7,7,8,8,8- Heptafluoro-2,2-dimethyl-3,5-octanedione and 2,3-Bis(2-pyridyl)pyrazine: Determination of Individual Spectroscopic Parameters for Two Unique Eu<sup>3+</sup> Sites.
Ganaie, Aabid Bashir; Iftikhar, Khalid; ACS omega 6 (2021) 21207–21226; doi:10.1021/acsomega.0c05976

data_4519016
_publ_section_title
;
 Theoretical Modeling (Sparkle RM1 and PM7) and Crystal Structures of the
 Luminescent Dinuclear Sm(III) and Eu(III) Complexes of 6,6,7,7,8,8,8-
 Heptafluoro-2,2-dimethyl-3,5-octanedione and 2,3-Bis(2-pyridyl)pyrazine:
 Determination of Individual Spectroscopic Parameters for Two Unique
 Eu<sup>3+</sup> Sites.
;
_journal_issue                   33
_journal_name_full               'ACS omega'
_journal_page_first              21207
_journal_page_last               21226
_journal_paper_doi               10.1021/acsomega.0c05976
_journal_volume                  6
_journal_year                    2021
_chemical_formula_sum            'C74 H70 F42 N4 O12 Sm2'
_chemical_formula_weight         2306.040
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2019-11-19
_audit_creation_method
'Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) '
_audit_update_record             2019-11-19
_cell_angle_alpha                103.858(13)
_cell_angle_beta                 90.682(14)
_cell_angle_gamma                102.420(13)
_cell_formula_units_Z            2
_cell_length_a                   12.384(6)
_cell_length_b                   19.821(9)
_cell_length_c                   19.834(9)
_cell_volume                     4606(4)
_refine_ls_R_factor_all          0.154
_cod_data_source_file            ao0c05976_si_001.cif
_cod_data_source_block           smbpp
_cod_original_cell_volume        4605.9(40)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               4519016
Non-π-Conjugated Deep-Ultraviolet Nonlinear Optical Crystal K<sub>2</sub>Zn<sub>3</sub>(SO<sub>4</sub>)(HSO<sub>4</sub>)<sub>2</sub>F<sub>4</sub>.
Zhou, Yang; Zhang, Xingyu; Xiong, Zheyao; Long, Xifa; Li, Yanqiang; Chen, Yangxin; Chen, Xin; Zhao, Sangen; Lin, Zheshuai; Luo, Junhua; The journal of physical chemistry letters 12 (2021) 8280–8284; doi:10.1021/acs.jpclett.1c01533

data_8000544
_publ_section_title
;
 Non-\p-Conjugated Deep-Ultraviolet Nonlinear Optical Crystal
 K<sub>2</sub>Zn<sub>3</sub>(SO<sub>4</sub>)(HSO<sub>4</sub>)<sub>2</sub>F<sub>4</sub>.
;
_journal_issue                   34
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              8280
_journal_page_last               8284
_journal_paper_doi               10.1021/acs.jpclett.1c01533
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'F4 H2 K2 O12 S3 Zn3'
_chemical_formula_weight         640.510
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_audit_creation_date             2020-11-02
_audit_creation_method
'Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) '
_audit_update_record             2020-11-02
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   17.7247(10)
_cell_length_b                   7.6650(4)
_cell_length_c                   9.7505(5)
_cell_volume                     1324.70(12)
_refine_ls_R_factor_all          0.036
_cod_data_source_file            jz1c01533_si_002.cif
_cod_data_source_block           15
_cod_original_cell_volume        1324.7(1)
_cod_original_sg_symbol_Hall     C_2c_-2
_cod_database_code               8000544
Crystal structure of Ba5In2Al2ZrO13
Shpanchenko, R.V.; Abakumov, A.M.; Antipov, E.V.; Kovba, L.M.; Journal of Alloys and Compounds 206 (1994) 185–188; doi:

data_1564548
_publ_section_title
;
 Crystal structure of Ba5In2Al2ZrO13
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              185
_journal_page_last               188
_journal_volume                  206
_journal_year                    1994
_chemical_formula_sum            'Al2 Ba5 In2 O13 Zr'
_chemical_name_common            Ba5In2Al2ZrO13
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            2
_cell_length_a                   5.8707(7)
_cell_length_b                   5.8707(7)
_cell_length_c                   24.445(3)
_cell_volume                     729.63(15)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Ba5In2Al2ZrO13.cif
_cod_data_source_block           Ba5In2Al2ZrO13
_cod_original_cell_volume        729.6(3)
_cod_original_formula_sum        'Ba5 In2 Al2 Zr O13'
_cod_database_code               1564548
Crystal structure and thermal expansion of novel substitutionally disordered Ca10TM0.5(VO4)7 (TM = Co, Cu) orthovanadates
rahimi mosafer, houri sadat; Paszkowicz, Wojciech; Minikayev, Roman; Kozłowski, Mirosław; Diduszko, Ryszard; Berkowski, Marek; Dalton Transactions  (2021) –; doi:10.1039/D1DT02446A

data_7708238
_publ_section_title
;
 Crystal structure and thermal expansion of novel substitutionally
 disordered Ca10TM0.5(VO4)7 (TM = Co, Cu) orthovanadates
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02446A
_journal_year                    2021
_chemical_formula_sum            'Ca10 Co0.5 O28 V7'
_chemical_formula_weight         1234.83
_chemical_name_mineral           Ca10Co0.5V7O28
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_formula_units_Z            6
_cell_length_a                   10.78074(6)
_cell_length_b                   10.78074(6)
_cell_length_c                   37.8196(2)
_cell_measurement_temperature    298
_cell_volume                     3806.67(4)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'XPert PRO Alpha1'
_diffrn_radiation_wavelength     1.540598
_exptl_crystal_density_diffrn    3.236
_exptl_crystal_description       powder
_pd_meas_2theta_range_inc        0.016712
_pd_meas_2theta_range_max        157.99130
_pd_meas_2theta_range_min        6.01910
_pd_meas_number_of_points        9095
_pd_proc_2theta_range_inc        0.016712
_pd_proc_2theta_range_max        157.9913
_pd_proc_2theta_range_min        6.0191
_pd_proc_ls_prof_R_factor        2.5618
_pd_proc_ls_prof_wR_expected     2.2703
_pd_proc_ls_prof_wR_factor       3.3536
_pd_proc_wavelength              1.540598
_refine_ls_goodness_of_fit_all   1.48
_refine_ls_number_parameters     82
_refine_ls_number_reflns         947
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.0612
_cod_data_source_file            d1dt02446a1.cif
_cod_data_source_block           Ca10Co0.5V7O28
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        Ca10Co0.5V7O28
_cod_database_code               7708238
_pd_proc_ls_prof_chi2            2.1820
_pd_proc_ls_prof_echi2           2.1820
Crystal structure and thermal expansion of novel substitutionally disordered Ca10TM0.5(VO4)7 (TM = Co, Cu) orthovanadates
rahimi mosafer, houri sadat; Paszkowicz, Wojciech; Minikayev, Roman; Kozłowski, Mirosław; Diduszko, Ryszard; Berkowski, Marek; Dalton Transactions  (2021) –; doi:10.1039/D1DT02446A

data_7708239
_publ_section_title
;
 Crystal structure and thermal expansion of novel substitutionally
 disordered Ca10TM0.5(VO4)7 (TM = Co, Cu) orthovanadates
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02446A
_journal_year                    2021
_chemical_formula_sum            'Ca10 Cu0.5 O28 V7'
_chemical_formula_weight         1236.34
_chemical_name_mineral           Ca10Cu0.5V7O28
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_formula_units_Z            6
_cell_length_a                   10.78710(7)
_cell_length_b                   10.78710(7)
_cell_length_c                   37.8997(3)
_cell_measurement_temperature    298
_cell_volume                     3819.23(5)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'XPert PRO Alpha1'
_diffrn_radiation_wavelength     1.540598
_exptl_crystal_density_diffrn    3.223
_exptl_crystal_description       powder
_pd_meas_2theta_range_inc        0.016712
_pd_meas_2theta_range_max        157.99130
_pd_meas_2theta_range_min        6.01910
_pd_meas_number_of_points        9095
_pd_proc_2theta_range_inc        0.016712
_pd_proc_2theta_range_max        157.9913
_pd_proc_2theta_range_min        6.0191
_pd_proc_ls_prof_R_factor        3.2056
_pd_proc_ls_prof_wR_expected     2.7135
_pd_proc_ls_prof_wR_factor       4.3564
_pd_proc_wavelength              1.540598
_refine_ls_goodness_of_fit_all   1.66
_refine_ls_number_parameters     82
_refine_ls_number_reflns         953
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.2384
_cod_data_source_file            d1dt02446a1.cif
_cod_data_source_block           Ca10Cu0.5V7O28
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3819.23(4)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        Ca10Cu0.5V7O28
_cod_database_code               7708239
_pd_proc_ls_prof_chi2            2.5774
_pd_proc_ls_prof_echi2           2.5774
New isoreticular phosphonate MOFs based on a tetratopic linker
Steinke, Felix; Javed, Ali; Wöhlbrandt, Stephan; Tiemann, Michael; Stock, Norbert; Dalton Transactions  (2021) –; doi:10.1039/D1DT02610K

data_7708275
_publ_section_title
;
 New isoreticular phosphonate MOFs based on a tetratopic linker
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02610K
_journal_year                    2021
_chemical_formula_moiety         'C52 Al4 O28 P8, 9.64(O)'
_chemical_formula_sum            'C52 Al4 O37.64 P8'
_chemical_formula_weight         1582.44
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_update_record
;
2021-08-05 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 77.430(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.960(2)
_cell_length_b                   5.0811(4)
_cell_length_c                   27.877(4)
_cell_measurement_temperature    293.15
_cell_volume                     3312.5(6)
_diffrn_ambient_temperature      293.15
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.540598
_exptl_crystal_density_diffrn    1.587
_pd_char_colour                  white
_pd_proc_ls_prof_R_factor        0.0383
_pd_proc_ls_prof_wR_expected     0.0376
_pd_proc_ls_prof_wR_factor       0.0500
_refine_ls_goodness_of_fit_all   1.33019
_refine_ls_R_I_factor            0.0208
_cod_data_source_file            d1dt02610k3.cif
_cod_data_source_block           Al-CAU-53
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        '	C52 Al4 O37.64 P8'
_cod_database_code               7708275
New isoreticular phosphonate MOFs based on a tetratopic linker
Steinke, Felix; Javed, Ali; Wöhlbrandt, Stephan; Tiemann, Michael; Stock, Norbert; Dalton Transactions  (2021) –; doi:10.1039/D1DT02610K

data_7708276
_publ_section_title
;
 New isoreticular phosphonate MOFs based on a tetratopic linker
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02610K
_journal_year                    2021
_chemical_formula_moiety         'C52 Ga4 O28 P8, 12(O)'
_chemical_formula_sum            'C52 Ga4 O40 P8'
_chemical_formula_weight         1791.16
_chemical_name_mineral           ??
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_update_record
;
2021-08-05 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 77.264(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.8290(18)
_cell_length_b                   5.1010(3)
_cell_length_c                   27.997(2)
_cell_measurement_temperature    293.15
_cell_volume                     3319.4(4)
_diffrn_ambient_temperature      293.15
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.540598
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_recrystallization_method 'hydrothermal synthesis'
_pd_char_colour                  white
_pd_proc_ls_prof_R_factor        0.0534
_pd_proc_ls_prof_wR_expected     0.0565
_pd_proc_ls_prof_wR_factor       0.0699
_refine_ls_goodness_of_fit_all   1.23709
_refine_ls_R_I_factor            0.0274
_refine_ls_shift/su_max          0
_cod_data_source_file            d1dt02610k3.cif
_cod_data_source_block           Ga-CAU-53
_cod_original_cell_volume        3319.4(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7708276
New isoreticular phosphonate MOFs based on a tetratopic linker
Steinke, Felix; Javed, Ali; Wöhlbrandt, Stephan; Tiemann, Michael; Stock, Norbert; Dalton Transactions  (2021) –; doi:10.1039/D1DT02610K

data_7708277
_publ_section_title
;
 New isoreticular phosphonate MOFs based on a tetratopic linker
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02610K
_journal_year                    2021
_chemical_formula_moiety         'C52 Fe4 O28 P8, 4(O)'
_chemical_formula_sum            'C52 Fe4 O32 P8'
_chemical_formula_weight         1607.68
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_update_record
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2021-08-05 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 78.153(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.550(2)
_cell_length_b                   5.2256(6)
_cell_length_c                   29.039(7)
_cell_measurement_temperature    293.15
_cell_volume                     3349.0(9)
_diffrn_ambient_temperature      293.15
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.540598
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_recrystallization_method 'hydrothermal synthesis'
_pd_char_colour                  yellow
_pd_proc_ls_prof_R_factor        0.0210
_pd_proc_ls_prof_wR_expected     0.0033
_pd_proc_ls_prof_wR_factor       0.0276
_refine_ls_goodness_of_fit_all   8.30812
_refine_ls_R_I_factor            0.0084
_cod_data_source_file            d1dt02610k3.cif
_cod_data_source_block           Fe-CAU-53
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7708277