LMucko/crystallography-open-database huggingface dataset:
Crystal Structures and Spectroscopic Properties of trans-N,P-[Pt(ppy)(Pmor3)Cl] and trans-N,P-[Pt(tpy)(Pmor3)Cl].CH3CN [ppy = N,C'-chelated 2-phenylpyridinate, tpy = N,C'-Chelated 2-(2'-thienyl)pyridinate, Pmor3 = tris(morpholino)phosphine]
Balashev, Konstantin P.; Engebretsen, Thoralf; Kvam, Per-Inge; Maartmann-Moe, Knut; Puzyk, Michael V.; Songstad, Jon; Acta Chemica Scandinavica 50 (1996) 1108–1115; doi:10.3891/acta.chem.scand.50-1108

data_1557715
_publ_section_title
;
 Crystal Structures and Spectroscopic Properties of
 trans-N,P-[Pt(ppy)(Pmor3)Cl] and trans-N,P-[Pt(tpy)(Pmor3)Cl].CH3CN [ppy
 = N,C'-chelated 2-phenylpyridinate, tpy = N,C'-Chelated
 2-(2'-thienyl)pyridinate, Pmor3 = tris(morpholino)phosphine]
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1108
_journal_page_last               1115
_journal_paper_doi               10.3891/acta.chem.scand.50-1108
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C23 H36 Cl N5 O3 P Pt S'
_chemical_formula_weight         724.2
_chemical_name_common
;
trans-N,P-[Pt(tpy)(Pmor3)Cl].CH3CN 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 105.42(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.415(4)
_cell_length_b                   12.731(1)
_cell_length_c                   16.702(6)
_cell_volume                     2544.8(13)
_diffrn_ambient_temperature      93
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    5.856
_exptl_crystal_density_diffrn    1.883
_refine_ls_goodness_of_fit_ref   1.626
_refine_ls_number_reflns         5178
_refine_ls_R_factor_gt           0.026
_refine_ls_wR_factor_gt          0.033
_cod_data_source_file            Acta-Chem-Scand-1996-50-1108-2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
Formula not given, H number guessed to be 36...
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1557715
Low-Temperature Crystal Structures of Dichlorobis(eta5-indenyl)zirconium(IV) at 153 K and Dichlorobis(eta5-cyclopentadienyl)zirconium(IV) at 193 K
Repo, Timo; Klinga, Martti; Mutikainen, Ilpo; Su, Yincai; Leskela, Markku; Polamo, Mika; Acta Chemica Scandinavica 50 (1996) 1116–1120; doi:10.3891/acta.chem.scand.50-1116

data_1557728
_publ_section_title
;
 Low-Temperature Crystal Structures of
 Dichlorobis(eta5-indenyl)zirconium(IV) at 153 K and
 Dichlorobis(eta5-cyclopentadienyl)zirconium(IV) at 193 K
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1116
_journal_page_last               1120
_journal_paper_doi               10.3891/acta.chem.scand.50-1116
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C10 H10 Cl2 Zr'
_chemical_formula_weight         292.30
_chemical_name_common
;
Dichlorobis(eta5-indenyl)zirconium(IV) 
[Zr(C5H5)2Cl2]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.63(3)
_cell_angle_beta                 103.26(4)
_cell_angle_gamma                92.86(2)
_cell_formula_units_Z            4
_cell_length_a                   8.031(4)
_cell_length_b                   11.768(4)
_cell_length_c                   12.274(4)
_cell_volume                     1064.7(8)
_diffrn_ambient_temperature      193
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.483
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_F_000             576
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4212
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0688
_cod_data_source_file            Acta-Chem-Scand-1996-50-1116-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1064.7(7)
_cod_database_code               1557728
Low-Temperature Crystal Structures of Dichlorobis(eta5-indenyl)zirconium(IV) at 153 K and Dichlorobis(eta5-cyclopentadienyl)zirconium(IV) at 193 K
Repo, Timo; Klinga, Martti; Mutikainen, Ilpo; Su, Yincai; Leskela, Markku; Polamo, Mika; Acta Chemica Scandinavica 50 (1996) 1116–1120; doi:10.3891/acta.chem.scand.50-1116

data_1557729
_publ_section_title
;
 Low-Temperature Crystal Structures of
 Dichlorobis(eta5-indenyl)zirconium(IV) at 153 K and
 Dichlorobis(eta5-cyclopentadienyl)zirconium(IV) at 193 K
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1116
_journal_page_last               1120
_journal_paper_doi               10.3891/acta.chem.scand.50-1116
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C18 H14 Cl2 Zr'
_chemical_formula_weight         392.41
_chemical_name_common
;
Dichlorobis(eta5-cyclopentadienyl)zirconium(IV)
[Zr(C9H7)2Cl2]
;
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 104.62(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   19.363(12)
_cell_length_b                   6.968(4)
_cell_length_c                   11.867(6)
_cell_volume                     1549.3(16)
_diffrn_ambient_temperature      153
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.044
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_F_000             784
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1382
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0903
_cod_data_source_file            Acta-Chem-Scand-1996-50-1116-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1549(2)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1557729
12-Crown-3 Type Li+ Complexes: Structures of 3,3-Dimethyl-1,5,9-trioxacyclododecane Lithium Perchlorate and 3-Methoxymethyl-3-methyl-1,5,9-trioxacyclododecane Lithium Perchlorate Hemihydrate
Tinant, Bernard; Declercq, Jean-Paul; Fredriksen, Siw B.; Dale, Johannes; Acta Chemica Scandinavica 47 (1993) 663–667; doi:10.3891/acta.chem.scand.47-0663

data_1558954
_publ_section_title
;
 12-Crown-3 Type Li+ Complexes: Structures of
 3,3-Dimethyl-1,5,9-trioxacyclododecane Lithium Perchlorate and
 3-Methoxymethyl-3-methyl-1,5,9-trioxacyclododecane Lithium Perchlorate
 Hemihydrate
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              663
_journal_page_last               667
_journal_paper_doi               10.3891/acta.chem.scand.47-0663
_journal_volume                  47
_journal_year                    1993
_chemical_formula_moiety         'C11 H22 O3, Cl O4, Li'
_chemical_formula_sum            'C11 H22 Cl Li O7'
_chemical_formula_weight         308.68
_chemical_name_common
;
3,3-Dimethyl-1,5,9-trioxacyclododecane Lithium Perchlorate
;
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   16.905(2)
_cell_length_b                   10.157(1)
_cell_length_c                   9.097(1)
_cell_volume                     1562.0(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.273
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_F_000             656
_refine_ls_goodness_of_fit_ref   0.58
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1214
_refine_ls_R_factor_gt           0.080
_refine_ls_wR_factor_gt          0.088
_cod_data_source_file            Acta-Chem-Scand-1993-47-663-1.cif
_cod_data_source_block           1
_cod_database_code               1558954
Sequential Ag<sup>+</sup>/biothiol and synchronous Ag<sup>+</sup>/Hg<sup>2+</sup> biosensing with zwitterionic Cu<sup>2+</sup>-based metal-organic frameworks.
Huang, Nai-Han; Liu, Yan; Li, Rong-Tian; Chen, Jing; Hu, Pei-Pei; Young, David J.; Chen, Jin-Xiang; Zhang, Wen-Hua; The Analyst 145 (2020) 2779–2788; doi:10.1039/d0an00002g

data_1557733
_publ_section_title
;
 Sequential Ag<sup>+</sup>/biothiol and synchronous
 Ag<sup>+</sup>/Hg<sup>2+</sup> biosensing with zwitterionic
 Cu<sup>2+</sup>-based metal-organic frameworks.
;
_journal_issue                   7
_journal_name_full               'The Analyst'
_journal_page_first              2779
_journal_page_last               2788
_journal_paper_doi               10.1039/d0an00002g
_journal_volume                  145
_journal_year                    2020
_chemical_formula_sum            'C25 H35 Cu N3 O15 S'
_chemical_formula_weight         713.160
_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             2019-06-21
_audit_creation_method           SHELXL-97
_audit_update_record             2019-06-21
_cell_angle_alpha                108.719(8)
_cell_angle_beta                 99.862(8)
_cell_angle_gamma                107.399(8)
_cell_formula_units_Z            2
_cell_length_a                   11.944(4)
_cell_length_b                   12.209(5)
_cell_length_c                   12.690(5)
_cell_volume                     1597.6(11)
_refine_ls_R_factor_all          0.106
_cod_data_source_file            d0an00002g2.cif
_cod_data_source_block           MOF1
_cod_original_cell_volume        1597.6(10)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               1557733
Synthesis and Crystal Structure of Intramolecularly Hydrogen-Bonded 1-Phenyl-2-phenylthio-2-(tetrahydropyran-2-ylthio)ethanol
Kansikas, Jarno; Sipila, Kaija; Hase, Tapio; Acta Chemica Scandinavica 50 (1996) 1147–1152; doi:10.3891/acta.chem.scand.50-1147

data_1557735
_publ_section_title
;
 Synthesis and Crystal Structure of Intramolecularly Hydrogen-Bonded
 1-Phenyl-2-phenylthio-2-(tetrahydropyran-2-ylthio)ethanol
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1147
_journal_page_last               1152
_journal_paper_doi               10.3891/acta.chem.scand.50-1147
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C19 H22 O2 S2'
_chemical_formula_weight         346.5
_chemical_name_common
;
1-Phenyl-2-phenylthio-2-(tetrahydropyran-2-ylthio)ethanol
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.402(3)
_cell_length_b                   16.807(5)
_cell_length_c                   19.814(6)
_cell_volume                     1798.9(13)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.303
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             736
_refine_ls_goodness_of_fit_ref   1.51
_refine_ls_number_parameters     209
_refine_ls_number_reflns         977
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0511
_cod_data_source_file            Acta-Chem-Scand-1996-50-1147.cif
_cod_data_source_block           1
_cod_original_cell_volume        1798.9(9)
_cod_database_code               1557735
A New Crystalline (alpha) Form of 1,4-Dicyanobenzene
Kubiak, Ryszard; Janczak, Jan; Acta Chemica Scandinavica 50 (1996) 1164–1167; doi:10.3891/acta.chem.scand.50-1164

data_1557736
_publ_section_title
;
 A New Crystalline (alpha) Form of 1,4-Dicyanobenzene
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1164
_journal_page_last               1167
_journal_paper_doi               10.3891/acta.chem.scand.50-1164
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C8 H4 N2'
_chemical_formula_weight         128.13
_chemical_name_common
;
alpha form of 1,4-Dicyanobenzene
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 97.21(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   3.868(1)
_cell_length_b                   7.080(2)
_cell_length_c                   12.127(3)
_cell_volume                     329.48(15)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.076
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             132
_refine_ls_goodness_of_fit_ref   1.29
_refine_ls_number_parameters     54
_refine_ls_number_reflns         535
_refine_ls_R_factor_all          0.081
_refine_ls_R_factor_gt           0.050
_refine_ls_wR_factor_gt          0.061
_refine_ls_wR_factor_ref         0.072
_cod_data_source_file            Acta-Chem-Scand-1996-50-1164.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557736
The crystal structure and Gibbs free energy of formation of chukanovite as an oxidation product of carbon steel in human liver
Seungyeol Lee; Huifang Xu; Chemical Geology 488 (2018) 180–188; doi:10.1016/j.chemgeo.2018.04.033

data_1557743
_publ_section_title
;
 The crystal structure and Gibbs free energy of formation of chukanovite
 as an oxidation product of carbon steel in human liver
;
_journal_name_full               'Chemical Geology'
_journal_page_first              180
_journal_page_last               188
_journal_paper_doi               10.1016/j.chemgeo.2018.04.033
_journal_volume                  488
_journal_year                    2018
_chemical_compound_source        'surgery product from a man's liver'
_chemical_formula_sum            'C H2 Fe2 O5'
_chemical_formula_weight         205.714
_chemical_name_common
;
chukanovite
Fe2(CO3)(OH)2
;
_chemical_name_mineral           Chukanovite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 97.73(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.402(2)
_cell_length_b                   9.414(1)
_cell_length_c                   3.216(1)
_cell_volume                     372.06(14)
_database_code_amcsd             0020884
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    3.673
_pd_proc_ls_prof_wR_factor       0.0733
_cod_data_source_file            Chemical-Geology-2018-488-180.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Powder diffraction - Rietveld refinement
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1557743
'In situ X-ray diffraction study of Xe and CO2 adsorption in Y zeolite: comparison of Rietveld and PCA-based analysis '
Eleonora Conterosito; Mattia Lopresti; Luca Palin; To be published in Crystals  () –; doi:

data_3000262
_publ_section_title
;
 'In situ X-ray diffraction study of Xe and CO2 adsorption in Y zeolite:
 comparison of Rietveld and PCA-based analysis '
;
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'Al0.18 Na0.23 O2 Si0.82 Xe0.2'
_chemical_name_mineral           'Y zeolite with 100mbar Xe at 200K'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   24.6321(7)
_cell_length_b                   24.6321(7)
_cell_length_c                   24.6321(7)
_cell_volume                     14945.3(7)
_cod_database_code               3000262
_cod_hold_until_date             2020-09-06
'In situ X-ray diffraction study of Xe and CO2 adsorption in Y zeolite: comparison of Rietveld and PCA-based analysis '
Eleonora Conterosito; Mattia Lopresti; Luca Palin; To be published in Crystals  () –; doi:

data_3000263
_publ_section_title
;
 'In situ X-ray diffraction study of Xe and CO2 adsorption in Y zeolite:
 comparison of Rietveld and PCA-based analysis '
;
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'Al0.18 Na0.24 O2 Si0.82 Xe0.077'
_chemical_name_mineral           'Y zeolite with 100mbar Xe at 300K'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   24.6366(4)
_cell_length_b                   24.6366(4)
_cell_length_c                   24.6366(4)
_cell_volume                     14953.5(4)
_cod_database_code               3000263
_cod_hold_until_date             2020-09-06
'In situ X-ray diffraction study of Xe and CO2 adsorption in Y zeolite: comparison of Rietveld and PCA-based analysis '
Eleonora Conterosito; Mattia Lopresti; Luca Palin; To be published in Crystals  () –; doi:

data_3000264
_publ_section_title
;
 'In situ X-ray diffraction study of Xe and CO2 adsorption in Y zeolite:
 comparison of Rietveld and PCA-based analysis '
;
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'C0.44 Al0.18 Na0.21 O2.44 Si0.82'
_chemical_name_mineral           'Y zeolite with 100mbar CO2 at 200K'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   24.6504(5)
_cell_length_b                   24.6504(5)
_cell_length_c                   24.6504(5)
_cell_volume                     14978.6(5)
_cod_database_code               3000264
_cod_hold_until_date             2020-09-06
'In situ X-ray diffraction study of Xe and CO2 adsorption in Y zeolite: comparison of Rietveld and PCA-based analysis '
Eleonora Conterosito; Mattia Lopresti; Luca Palin; To be published in Crystals  () –; doi:

data_3000265
_publ_section_title
;
 'In situ X-ray diffraction study of Xe and CO2 adsorption in Y zeolite:
 comparison of Rietveld and PCA-based analysis '
;
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'C0.14 Al0.18 Na1.342 O2.14 Si0.82'
_chemical_name_mineral           'Y zeolite with 100mbar CO2 at 300K'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   24.6722(4)
_cell_length_b                   24.6722(4)
_cell_length_c                   24.6722(4)
_cell_volume                     15018.4(4)
_cod_database_code               3000265
_cod_hold_until_date             2020-09-06
The crystal structure of hibbingite, orthorhombic Fe2Cl(OH)3
Natalia V. Zubkova; Igor V. Pekov; Evgeny V. Sereda; Vasiliy O. Yapaskurt; Dmitry Yu. Pushcharovsky; Zeitschrift fur Kristallographie 234 (2019) 379–382; doi:10.1515/zkri-2018-2124

data_8104545
_publ_section_title
;
 The crystal structure of hibbingite, orthorhombic Fe2Cl(OH)3
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              379
_journal_page_last               382
_journal_paper_doi               10.1515/zkri-2018-2124
_journal_volume                  234
_journal_year                    2019
_chemical_formula_sum            'Cl Fe2 H3 O3'
_chemical_formula_weight         198.17
_chemical_name_common
;
Hibbingite
;
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.3373(2)
_cell_length_b                   6.9892(2)
_cell_length_c                   9.3457(3)
_cell_volume                     413.95(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    7.50
_exptl_crystal_density_diffrn    3.18
_exptl_crystal_F_000             384
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_number_parameters     42
_refine_ls_number_reflns         556
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0429
_cod_data_source_file
Zeitschrift-Fur-Kristallographie-2019-234-379.cif
_cod_data_source_block           1
_cod_original_cell_volume        413.95(3)
_cod_database_code               8104545