LMucko/crystallography-open-database huggingface dataset:
Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith.
Jundullah Hanafi, Muchammad Izzuddin; Bastonero, Lorenzo; Murshed, Mohammad Mangir; Robben, Lars; Dononelli, Wilke; Kirsch, Andrea; Marzari, Nicola; Gesing, Thorsten M.; IUCrJ 11 (2024) –; doi:10.1107/S2052252524009722

data_1572963
_publ_section_title
;
 Synthesis, structural and spectroscopic characterization of defect-rich
 forsterite as a representative phase of Martian regolith.
;
_journal_issue                   6
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252524009722
_journal_volume                  11
_journal_year                    2024
_chemical_compound_source        computation
_chemical_formula_analytical     Mg32Si16O65
_chemical_formula_structural     Mg32Si16O65
_chemical_formula_sum            'Mg32 O65 Si16'
_chemical_formula_weight         2267.055
_chemical_melting_point          ?
_chemical_name_common            'magnesium silicate'
_chemical_name_mineral           forsterite
_chemical_name_systematic        'magnesium silicate'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           manually
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            1
_cell_length_a                   9.5170
_cell_length_b                   10.2042
_cell_length_c                   11.9739
_cell_volume                     1162.826
_computing_molecular_graphics
'Diamond version 4.6.8 (Crystal Impact, Germany)'
_cod_data_source_file            lt5071.cif
_cod_data_source_block           Mg2SiO4_CFO_USI_2121821137_Interstitial_O_0
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        1162.82
_cod_database_code               1572963
Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith.
Jundullah Hanafi, Muchammad Izzuddin; Bastonero, Lorenzo; Murshed, Mohammad Mangir; Robben, Lars; Dononelli, Wilke; Kirsch, Andrea; Marzari, Nicola; Gesing, Thorsten M.; IUCrJ 11 (2024) –; doi:10.1107/S2052252524009722

data_1572964
_publ_section_title
;
 Synthesis, structural and spectroscopic characterization of defect-rich
 forsterite as a representative phase of Martian regolith.
;
_journal_issue                   6
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252524009722
_journal_volume                  11
_journal_year                    2024
_chemical_compound_source        computation
_chemical_formula_analytical     Mg32Si17O64
_chemical_formula_structural     Mg32Si17O64
_chemical_formula_sum            'Mg32 O64 Si17'
_chemical_formula_weight         2279.18
_chemical_melting_point          ?
_chemical_name_common            'magnesium silicate'
_chemical_name_mineral           forsterite
_chemical_name_systematic        'magnesium silicate'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           manually
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            1
_cell_length_a                   9.5164
_cell_length_b                   10.2043
_cell_length_c                   11.9750
_cell_volume                     1162.871
_computing_molecular_graphics
'Diamond version 4.6.8 (Crystal Impact, Germany)'
_cod_data_source_file            lt5071.cif
_cod_data_source_block           Mg2SiO4_CFO_USI_2121821137_Interstitial_Si_+4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        1162.88
_cod_database_code               1572964
Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith.
Jundullah Hanafi, Muchammad Izzuddin; Bastonero, Lorenzo; Murshed, Mohammad Mangir; Robben, Lars; Dononelli, Wilke; Kirsch, Andrea; Marzari, Nicola; Gesing, Thorsten M.; IUCrJ 11 (2024) –; doi:10.1107/S2052252524009722

data_1572965
_publ_section_title
;
 Synthesis, structural and spectroscopic characterization of defect-rich
 forsterite as a representative phase of Martian regolith.
;
_journal_issue                   6
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252524009722
_journal_volume                  11
_journal_year                    2024
_chemical_compound_source        computation
_chemical_formula_analytical     Mg32Si16O63
_chemical_formula_structural     Mg32Si16O63
_chemical_formula_sum            'Mg32 O63 Si16'
_chemical_formula_weight         2235.09
_chemical_melting_point          ?
_chemical_name_common            'magnesium silicate'
_chemical_name_mineral           forsterite
_chemical_name_systematic        'magnesium silicate'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           manually
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            1
_cell_length_a                   9.5166
_cell_length_b                   10.2044
_cell_length_c                   11.9744
_cell_volume                     1162.848
_computing_molecular_graphics
'Diamond version 4.6.8 (Crystal Impact, Germany)'
_cod_data_source_file            lt5071.cif
_cod_data_source_block           Mg2SiO4_CFO_USI_2121821137_Vacancy_O_+2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        1162.85
_cod_database_code               1572965
Ismail Elhaty; To be published in BMC Chemistry  () –; doi:

data_3000569
_journal_name_full               'To be published in BMC Chemistry'
_chemical_formula_sum            'C24 H24 N2 O3 S'
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                71.950(3)
_cell_angle_beta                 87.659(3)
_cell_angle_gamma                80.236(3)
_cell_length_a                   9.8524(8)
_cell_length_b                   10.4162(8)
_cell_length_c                   11.2079(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1077.68(16)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1552
_cod_database_code               3000569
_cod_hold_until_date             2025-05-01
_cod_depositor_requested_release_date 2025-05-01
Study of flux growth of Cr-containing borates and oxyborates under the conditions of low Cr2O3 solubility
Moshkina, Evgeniya; Mikhashenok, Natalya; Kokh, Dieter; Pavlovskiy, Maxim; Cherepakhin, Alexander; Eremin, Evgeniy; Zolotov, Andrey; Molokeev, Maxim; CrystEngComm 27 (2025) 226–237; doi:10.1039/D4CE00943F

data_7249638
_publ_section_title
;
 Study of flux growth of Cr-containing borates and oxyborates under the
 conditions of low Cr2O3 solubility
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              226
_journal_page_last               237
_journal_paper_doi               10.1039/D4CE00943F
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety
;
B4 Cr3 Ho O12
;
_chemical_formula_sum            'B4 Cr3 Ho O12'
_chemical_formula_weight         556.17
_chemical_name_mineral
;
HoCr3(BO3)4
;
_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
;
2024-08-27 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.8007(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.37282(15)
_cell_length_b                   9.47074(20)
_cell_length_c                   11.36393(22)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     770.59(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    53.161
_exptl_crystal_density_diffrn    4.79386(17)
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        0
_pd_meas_2theta_range_min        0
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 2 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        3.13
_pd_proc_ls_prof_wR_expected     1.92
_pd_proc_ls_prof_wR_factor       4.68
_pd_proc_number_of_points        0
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   2.44
_refine_ls_R_I_factor            2.16
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            d4ce00943f2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7249638.cif.'
_cod_original_cell_volume        770.591(27)
_cod_original_sg_symbol_Hall
;
-C 2yc
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum
;
B4 Cr3 Ho O12
;
_cod_database_code               7249638
Crystal structure of nickel orthovanadate (Ni<sub>3</sub>V<sub>2</sub>O<sub>8</sub>) at 299 (3) K and 1323 (8) K: an X-ray diffraction study.
Aziz, Fiza; Paszkowicz, Wojciech; Minikayev, Roman; Martin, Christine; Kozlowski, Miroslaw; Teisseyre, Henryk; Acta crystallographica Section B, Structural science, crystal engineering and materials 80 (2024) 715–723; doi:10.1107/S2052520624006966

data_2312726
_publ_section_title
;
 Crystal structure of nickel orthovanadate
 (Ni<sub>3</sub>V<sub>2</sub>O<sub>8</sub>) at 299&#x2005;(3)&#x2005;K and
 1323&#x2005;(8)&#x2005;K: an X-ray diffraction study.
;
_journal_coeditor_code           DK5132
_journal_issue                   6
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              715
_journal_page_last               723
_journal_paper_doi               10.1107/S2052520624006966
_journal_volume                  80
_journal_year                    2024
_chemical_formula_sum            'Ni3 O8 V2'
_chemical_formula_weight         406.0082
_chemical_name_mineral           Ni3V2O8
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   5.93384(4)
_cell_length_b                   11.38318(7)
_cell_length_c                   8.23818(5)
_cell_measurement_temperature    299
_cell_volume                     556.456(6)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      299
_diffrn_measurement_device_type  'XPert PRO'
_diffrn_radiation_type           'Cu K\a~1'
_diffrn_radiation_wavelength     1.540524
_exptl_crystal_density_diffrn    4.846
_exptl_crystal_description       powder
_pd_meas_2theta_range_inc        0.016711
_pd_meas_2theta_range_max        159.22928
_pd_meas_2theta_range_min        14.00836
_pd_meas_number_of_points        8691
_pd_proc_2theta_range_inc        0.016711
_pd_proc_2theta_range_max        159.2293
_pd_proc_2theta_range_min        14.0084
_pd_proc_ls_prof_R_factor        4.0585
_pd_proc_ls_prof_wR_expected     3.0885
_pd_proc_ls_prof_wR_factor       5.6009
_pd_proc_wavelength              1.540524
_refine_ls_goodness_of_fit_all   3.40
_refine_ls_number_parameters     32
_refine_ls_number_reflns         344
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            8.4117
_cod_data_source_file            dk5132sup1.cif
_cod_data_source_block           Ni3V2O8
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               2312726
_pd_proc_ls_prof_chi2            3.2887
_pd_proc_ls_prof_echi2           3.3997
_cod_database_fobs_code 2312726
Crystal structure of nickel orthovanadate (Ni<sub>3</sub>V<sub>2</sub>O<sub>8</sub>) at 299 (3) K and 1323 (8) K: an X-ray diffraction study.
Aziz, Fiza; Paszkowicz, Wojciech; Minikayev, Roman; Martin, Christine; Kozlowski, Miroslaw; Teisseyre, Henryk; Acta crystallographica Section B, Structural science, crystal engineering and materials 80 (2024) 715–723; doi:10.1107/S2052520624006966

data_2312727
_publ_section_title
;
 Crystal structure of nickel orthovanadate
 (Ni<sub>3</sub>V<sub>2</sub>O<sub>8</sub>) at 299&#x2005;(3)&#x2005;K and
 1323&#x2005;(8)&#x2005;K: an X-ray diffraction study.
;
_journal_issue                   6
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              715
_journal_page_last               723
_journal_paper_doi               10.1107/S2052520624006966
_journal_volume                  80
_journal_year                    2024
_chemical_formula_sum            'Ni3 O8 V2'
_chemical_formula_weight         406.0082
_chemical_name_mineral           Ni3V2O8
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   5.93240(6)
_cell_length_b                   11.38492(12)
_cell_length_c                   8.23893(9)
_cell_measurement_temperature    299
_cell_volume                     556.457(10)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      299
_diffrn_measurement_device_type  'X-Ray tube'
_diffrn_radiation_type           'Cu K\a~1~~2~'
_diffrn_radiation_wavelength     1.54060
_exptl_crystal_density_diffrn    4.846
_exptl_crystal_description       powder
_pd_meas_2theta_range_inc        0.016711
_pd_meas_2theta_range_max        139.97948
_pd_meas_2theta_range_min        14.04336
_pd_meas_number_of_points        7537
_pd_proc_2theta_range_inc        0.016711
_pd_proc_2theta_range_max        139.9795
_pd_proc_2theta_range_min        14.0434
_pd_proc_ls_prof_R_factor        5.0596
_pd_proc_ls_prof_wR_expected     5.0067
_pd_proc_ls_prof_wR_factor       6.5394
_pd_proc_wavelength              1.54060
_refine_ls_goodness_of_fit_all   1.70
_refine_ls_number_parameters     30
_refine_ls_number_reflns         592
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            9.5439
_cod_data_source_file            dk5132sup1.cif
_cod_data_source_block           Ni3V2O8_1
_cod_original_cell_volume        556.456(10)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               2312727
_pd_proc_ls_prof_chi2            1.7060
_pd_proc_ls_prof_echi2           1.7032
_cod_database_fobs_code 2312727
A novel bis-(triazolyl)-furoxan energetic compound—graphene-like crystal structure for balancing energy and sensitivity
Wang, Jiapeng; Wang, Jianhua; Liu, Yucun; Yuan, Junming; Yu, Yanwu; Zhang, Yankang; Yan, Xuejian; CrystEngComm 27 (2025) 311–324; doi:10.1039/D4CE01116C

data_7249685
_publ_section_title
;
 A novel bis-(triazolyl)-furoxan energetic compound---graphene-like
 crystal structure for balancing energy and sensitivity
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              311
_journal_page_last               324
_journal_paper_doi               10.1039/D4CE01116C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C10 H13 N13 O7'
_chemical_formula_weight         427.330
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_block_doi                 10.5517/ccdc.csd.cc2k4wj4
_audit_creation_date             2024-03-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)

;
_audit_update_record
;
2024-05-25 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 100.014(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.2046(2)
_cell_length_b                   12.8063(3)
_cell_length_c                   18.8900(5)
_cell_volume                     1716.32(8)
_refine_ls_R_factor_all          0.041
_cod_data_source_file            d4ce01116c2.cif
_cod_data_source_block           cu_20240117_ys_
_cod_depositor_comments
'Adding full bibliography for 7249684--7249686.cif.'
_cod_original_cell_volume        1716.3(1)
_cod_original_sg_symbol_Hall     -P_2yn
_cod_database_code               7249685
Three-phase reversible mechanochemical interconversion of hydrogen-bonded melamine : barbiturate co-crystals: from rosette to linear tape polymorphs
Martins, Inês C. B.; Belenguer, Ana M.; Lampronti, Giulio I.; Motloch, Petr; CrystEngComm 27 (2025) 307–310; doi:10.1039/D4CE01230E

data_7249693
_publ_section_title
;
 Three-phase reversible mechanochemical interconversion of hydrogen-bonded
 melamine&#x2009;:&#x2009;barbiturate co-crystals: from rosette to linear
 tape polymorphs
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              307
_journal_page_last               310
_journal_paper_doi               10.1039/D4CE01230E
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C23 H30 N6, C8 H12 N2 O3'
_chemical_formula_sum            'C31 H42 N8 O3'
_chemical_formula_weight         574.73
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_update_record
;
2024-07-26 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.623(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6921(8)
_cell_length_b                   15.7727(14)
_cell_length_c                   12.6377(12)
_cell_measurement_temperature    300
_cell_volume                     1645.1(3)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'Malvern-PanAlytical XpertPro'
_diffrn_radiation_probe          XCelerator
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54175
_exptl_crystal_density_diffrn    1.161
_pd_char_colour                  white
_pd_meas_number_of_points        1147
_pd_proc_2theta_range_inc        0.0333
_pd_proc_2theta_range_max        44.95700
_pd_proc_2theta_range_min        6.65400
_pd_proc_ls_prof_R_factor        3.5303
_pd_proc_ls_prof_wR_expected     1.9768
_pd_proc_ls_prof_wR_factor       4.4952
_refine_ls_goodness_of_fit_all   2.2740
_refine_ls_number_restraints     110
_refine_ls_R_I_factor            1.6006
_cod_data_source_file            d4ce01230e2.cif
_cod_data_source_block           melamine_barbiturate_cocrystal_FormC
_cod_depositor_comments          'Adding full bibliography for 7249693.cif.'
_cod_original_sg_symbol_H-M      P1211
_cod_database_code               7249693
Erik Rakovský; To be published  () –; doi:

data_3000570
_journal_name_full               'To be published'
_chemical_formula_sum            'C18 H16.2 Br Cl2 Fe N3 O2.6'
_chemical_name_systematic
4-((5-bromo-2-hydroxybenzylidene)amino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one-dichlorido-iron(iii)
_space_group_name_Hall           '-P 2a 2ac'
_space_group_name_H-M_alt        'P c c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   18.7876(5)
_cell_length_b                   15.7007(6)
_cell_length_c                   13.9795(4)
_cell_measurement_temperature    293
_cell_volume                     4123.7(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0940
_cod_database_code               3000570
_cod_hold_until_date             2025-06-19
_cod_depositor_requested_release_date 2025-06-19
Erik Rakovský; To be published  () –; doi:

data_3000571
_journal_name_full               'To be published'
_chemical_formula_sum            'C24 H18 Br2 Cl Fe N2 O4'
_chemical_name_systematic
bis[4-bromo-2-(((furan-2-yl-methyl)imino)methyl)phenol]-chlorido-iron(III)
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.009(3)
_cell_angle_gamma                90
_cell_length_a                   27.9789(12)
_cell_length_b                   7.6508(4)
_cell_length_c                   11.3466(5)
_cell_measurement_temperature    100
_cell_volume                     2375.71(19)
_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_refine_ls_goodness_of_fit_ref   1.0618
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0842
_cod_database_code               3000571
_cod_hold_until_date             2025-06-19
_cod_depositor_requested_release_date 2025-06-19