LMucko/crystallography-open-database huggingface dataset:
Thermally induced spin crossover in Fe(PyrDer)2[Fe(CN)5NO] with PyrDer = 4-substituted pyridine derivatives
Avila, Y.; Crespo, P. M.; Plasencia, Y.; Mojica, H. R.; Rodríguez-Hernández, J.; Reguera, E.; New Journal of Chemistry 44 (2020) 5937–5946; doi:10.1039/D0NJ00595A

data_7059348
_publ_section_title
;
 Thermally induced spin crossover in Fe(PyrDer)2[Fe(CN)5NO] with PyrDer =
 4-substituted pyridine derivatives
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5937
_journal_page_last               5946
_journal_paper_doi               10.1039/D0NJ00595A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_structural     Fe(C6N)2[Fe(CN)5NO]
_chemical_formula_sum            'C17 Fe2 N8 O'
_chemical_name_systematic
' iron methylpyridine pentacyanonitrosilferrates (II)'
_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_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_update_record
;
2019-12-17 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.826(1)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.8979(2)
_cell_length_b                   14.8359(4)
_cell_length_c                   7.3795(1)
_cell_measurement_temperature    300
_cell_volume                     1042.56(4)
_cod_data_source_file            d0nj00595a2.cif
_cod_data_source_block           Fe(C6N)2[Fe(CN)5NO]-300K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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 

 Adding full bibliography for 7059348--7059351.cif.

 Adding full bibliography for 7059348--7059351.cif.
;
_cod_original_cell_volume        1042.40(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'Fe2 C17 N8 O1'
_cod_database_code               7059348
Thermally induced spin crossover in Fe(PyrDer)2[Fe(CN)5NO] with PyrDer = 4-substituted pyridine derivatives
Avila, Y.; Crespo, P. M.; Plasencia, Y.; Mojica, H. R.; Rodríguez-Hernández, J.; Reguera, E.; New Journal of Chemistry 44 (2020) 5937–5946; doi:10.1039/D0NJ00595A

data_7059349
_publ_section_title
;
 Thermally induced spin crossover in Fe(PyrDer)2[Fe(CN)5NO] with PyrDer =
 4-substituted pyridine derivatives
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5937
_journal_page_last               5946
_journal_paper_doi               10.1039/D0NJ00595A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_structural     Fe(C7NO)2[Fe(CN)5NO]
_chemical_formula_sum            'C19 Fe2 N8 O3'
_chemical_name_systematic
' iron Acetylpyridine pentacyanonitrosilferrates (II)'
_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_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_update_record
;
2019-12-17 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   21.2004(2)
_cell_length_b                   15.0384(2)
_cell_length_c                   7.2541(1)
_cell_measurement_temperature    300
_cell_volume                     2312.75(5)
_cod_data_source_file            d0nj00595a2.cif
_cod_data_source_block           Fe(C7NO)2[Fe(CN)5NO]-300K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' 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 

 Adding full bibliography for 7059348--7059351.cif.

 Adding full bibliography for 7059348--7059351.cif.
;
_cod_original_cell_volume        2312.75(2)
_cod_original_formula_sum        'Fe2 C19 N8 O3'
_cod_database_code               7059349
Thermally induced spin crossover in Fe(PyrDer)2[Fe(CN)5NO] with PyrDer = 4-substituted pyridine derivatives
Avila, Y.; Crespo, P. M.; Plasencia, Y.; Mojica, H. R.; Rodríguez-Hernández, J.; Reguera, E.; New Journal of Chemistry 44 (2020) 5937–5946; doi:10.1039/D0NJ00595A

data_7059350
_publ_section_title
;
 Thermally induced spin crossover in Fe(PyrDer)2[Fe(CN)5NO] with PyrDer =
 4-substituted pyridine derivatives
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5937
_journal_page_last               5946
_journal_paper_doi               10.1039/D0NJ00595A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_structural     Fe(C6NO)2[Fe(CN)5NO]
_chemical_formula_sum            'C17 Fe2 N8 O3'
_chemical_name_systematic
' iron pyridinecarboxaldehyde pentacyanonitrosilferrates (II)'
_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_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_update_record
;
2019-12-17 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.062(1)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   7.3006(1)
_cell_length_b                   14.8714(2)
_cell_length_c                   9.7573(2)
_cell_measurement_temperature    300
_cell_volume                     1035.96(3)
_cod_data_source_file            d0nj00595a2.cif
_cod_data_source_block           Fe(C6NO)2[Fe(CN)5NO]-300K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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 

 Adding full bibliography for 7059348--7059351.cif.

 Adding full bibliography for 7059348--7059351.cif.
;
_cod_original_cell_volume        1035.97(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'Fe2 C17 N8 O3'
_cod_database_code               7059350
Thermally induced spin crossover in Fe(PyrDer)2[Fe(CN)5NO] with PyrDer = 4-substituted pyridine derivatives
Avila, Y.; Crespo, P. M.; Plasencia, Y.; Mojica, H. R.; Rodríguez-Hernández, J.; Reguera, E.; New Journal of Chemistry 44 (2020) 5937–5946; doi:10.1039/D0NJ00595A

data_7059351
_publ_section_title
;
 Thermally induced spin crossover in Fe(PyrDer)2[Fe(CN)5NO] with PyrDer =
 4-substituted pyridine derivatives
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5937
_journal_page_last               5946
_journal_paper_doi               10.1039/D0NJ00595A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_structural     Fe(C7N)2[Fe(CN)5NO]
_chemical_formula_sum            'C19 Fe2 N8 O'
_chemical_name_systematic
' iron vinylpyridine pentacyanonitrosilferrates (II)'
_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_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_update_record
;
2020-01-27 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.20(1)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   7.2712(2)
_cell_length_b                   15.0207(4)
_cell_length_c                   10.7144(2)
_cell_measurement_temperature    300
_cell_volume                     1098.23(8)
_cod_data_source_file            d0nj00595a2.cif
_cod_data_source_block           Fe(C7H7N)2[e(CN)5NO]
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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 

 Adding full bibliography for 7059348--7059351.cif.

 Adding full bibliography for 7059348--7059351.cif.
;
_cod_original_cell_volume        1098.22(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'Fe2 C19 N8 O1'
_cod_database_code               7059351
Crystal Structure of [Ni(CTH)(NCS)2] with Linearly and Nonlinearly Coordinated Isothiocyanate Groups
Colacio, Enrique; Dominquez-Vera, Jose M.; Escuer, Albert; Kivekas, Raikko; Klinga, Martti; Romerosa, Antonio; Acta Chemica Scandinavica 50 (1996) 178–180; doi:10.3891/acta.chem.scand.50-0178

data_1557431
_publ_section_title
;
 Crystal Structure of [Ni(CTH)(NCS)2] with Linearly and Nonlinearly
 Coordinated Isothiocyanate Groups
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              178
_journal_page_last               180
_journal_paper_doi               10.3891/acta.chem.scand.50-0178
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C18 H36 N6 Ni S2'
_chemical_formula_weight         459.36
_chemical_name_common
;
[Ni(CTH)(NCS)2]
;
_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                94.22(3)
_cell_angle_beta                 97.53(3)
_cell_angle_gamma                92.97(3)
_cell_formula_units_Z            2
_cell_length_a                   8.049(2)
_cell_length_b                   9.134(2)
_cell_length_c                   15.488(3)
_cell_volume                     1123.6(4)
_diffrn_ambient_temperature      193
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.065
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             492
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2279
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_gt          0.1749
_cod_data_source_file            Acta-Chem-Scand-1996-50-178.cif
_cod_data_source_block           1
_cod_database_code               1557431
X-Ray Crystal Structure Determination and Spectroscopic Characterization of trans-Diamminedihydroxoplatinum(II) Dihydrate
Arpalahti, Jorma; Sillanpaa, Reijo; Barnham, Kevin J.; Sadler, Peter J.; Acta Chemica Scandinavica 50 (1996) 181–184; doi:10.3891/acta.chem.scand.50-0181

data_1557432
_publ_section_title
;
 X-Ray Crystal Structure Determination and Spectroscopic Characterization
 of trans-Diamminedihydroxoplatinum(II) Dihydrate
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              181
_journal_page_last               184
_journal_paper_doi               10.3891/acta.chem.scand.50-0181
_journal_volume                  50
_journal_year                    1996
_chemical_formula_structural
;
trans-{Pt(OH)2(NH3)2}.2H2O
;
_chemical_formula_sum            'H12 N2 O4 Pt'
_chemical_formula_weight         299.20
_chemical_name_common
;
trans-Diamminedihydroxoplatinum(II) Dihydrate
;
_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                 106.922(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.5811(6)
_cell_length_b                   4.4350(6)
_cell_length_c                   15.5616(6)
_cell_volume                     632.62(10)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    22.348
_exptl_crystal_density_diffrn    3.141
_refine_ls_number_parameters     68
_refine_ls_number_reflns         544
_refine_ls_R_factor_gt           0.031
_refine_ls_wR_factor_gt          0.048
_cod_data_source_file            Acta-Chem-Scand-1996-50-181.cif
_cod_data_source_block           1
_cod_original_cell_volume        632.62
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1557432
Pyridine-Type Complexes of Transition-Metal Halides. IX. Preparation and Characterization of 2,4- and 3,4-Dimethylpyridine Complexes of Cobalt(II) Bromide: the Crystal Structure of Dibromobis(2,4-dimethylpyridine)cobalt(II) and Bromotetrakis(3,4-dimethylpyridine)cobalt(II) Bromide
Kansikas, Jarno; Leskela, Markku; Kenessey, Gabor; Wadsten, Tommy; Liptay, Gyorgy; Acta Chemica Scandinavica 50 (1996) 267–274; doi:10.3891/acta.chem.scand.50-0267

data_1557433
_publ_section_title
;
 Pyridine-Type Complexes of Transition-Metal Halides. IX. Preparation and
 Characterization of 2,4- and 3,4-Dimethylpyridine Complexes of Cobalt(II)
 Bromide: the Crystal Structure of
 Dibromobis(2,4-dimethylpyridine)cobalt(II) and
 Bromotetrakis(3,4-dimethylpyridine)cobalt(II) Bromide
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              267
_journal_page_last               274
_journal_paper_doi               10.3891/acta.chem.scand.50-0267
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C14 H18 Br2 Co N2'
_chemical_formula_weight         433.1
_chemical_name_common
;
Dibromobis(2,4-dimethylpyridine)cobalt(II)
;
_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                   7.6742(8)
_cell_length_b                   7.6742(8)
_cell_length_c                   28.114(6)
_cell_volume                     1655.7(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    5.883
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_F_000             852
_refine_ls_goodness_of_fit_ref   0.73
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1378
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_gt          0.0861
_cod_data_source_file            Acta-Chem-Scand-1996-50-267-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
PROBABLY AN ERROR ON CELL PARAMETER a OR b SINCE :
_cell_length_a                                        7.6742(8)
_cell_length_b                                        7.6742(8)
_cell_length_c                                        28.114(6)
and this gives a volume :
_cell_volume                                          1655.7(5)
but the volume in the paper is :
_cell_volume                                          1646.9(8)
;
_cod_original_cell_volume        1646.9(8)
_cod_database_code               1557433
Pyridine-Type Complexes of Transition-Metal Halides. IX. Preparation and Characterization of 2,4- and 3,4-Dimethylpyridine Complexes of Cobalt(II) Bromide: the Crystal Structure of Dibromobis(2,4-dimethylpyridine)cobalt(II) and Bromotetrakis(3,4-dimethylpyridine)cobalt(II) Bromide
Kansikas, Jarno; Leskela, Markku; Kenessey, Gabor; Wadsten, Tommy; Liptay, Gyorgy; Acta Chemica Scandinavica 50 (1996) 267–274; doi:10.3891/acta.chem.scand.50-0267

data_1557434
_publ_section_title
;
 Pyridine-Type Complexes of Transition-Metal Halides. IX. Preparation and
 Characterization of 2,4- and 3,4-Dimethylpyridine Complexes of Cobalt(II)
 Bromide: the Crystal Structure of
 Dibromobis(2,4-dimethylpyridine)cobalt(II) and
 Bromotetrakis(3,4-dimethylpyridine)cobalt(II) Bromide
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              267
_journal_page_last               274
_journal_paper_doi               10.3891/acta.chem.scand.50-0267
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C28 H36 Br2 Co N4'
_chemical_formula_weight         647.36
_chemical_name_common
;
Bromotetrakis(3,4-dimethylpyridine)cobalt(II) Bromide
;
_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_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 90.55(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.817(3)
_cell_length_b                   13.290(3)
_cell_length_c                   14.871(3)
_cell_volume                     2928.2(11)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    3.336
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             1316
_refine_ls_goodness_of_fit_ref   0.77
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1367
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_gt          0.0808
_cod_data_source_file            Acta-Chem-Scand-1996-50-267-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        2929.5(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1557434
Syntheses and Crystal Structures of Titanium Oxide Sulfates
Ahmed, M. A. K.; Fjellvag, H.; Kjekshus, A.; Acta Chemica Scandinavica 50 (1996) 275–283; doi:10.3891/acta.chem.scand.50-0275

data_1557460
_publ_section_title
;
 Syntheses and Crystal Structures of Titanium Oxide Sulfates
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              275
_journal_page_last               283
_journal_paper_doi               10.3891/acta.chem.scand.50-0275
_journal_volume                  50
_journal_year                    1996
_chemical_formula_structural     TiOSO4
_chemical_formula_sum            'O5 S Ti'
_chemical_formula_weight         159.929
_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                   10.953(3)
_cell_length_b                   5.152(1)
_cell_length_c                   6.426(1)
_cell_volume                     362.62(13)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    24.698
_exptl_crystal_density_diffrn    2.93
_exptl_crystal_F_000             312
_pd_proc_ls_prof_R_factor        0.0672
_pd_proc_ls_prof_wR_factor       0.0866
_refine_ls_goodness_of_fit_ref   1.72
_refine_ls_number_parameters     27
_refine_ls_number_reflns         246
_cod_data_source_file            Acta-Chem-Scand-1996-50-275-1.cif
_cod_data_source_block           1
_cod_database_code               1557460
Syntheses and Crystal Structures of Titanium Oxide Sulfates
Ahmed, M. A. K.; Fjellvag, H.; Kjekshus, A.; Acta Chemica Scandinavica 50 (1996) 275–283; doi:10.3891/acta.chem.scand.50-0275

data_1557461
_publ_section_title
;
 Syntheses and Crystal Structures of Titanium Oxide Sulfates
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              275
_journal_page_last               283
_journal_paper_doi               10.3891/acta.chem.scand.50-0275
_journal_volume                  50
_journal_year                    1996
_chemical_formula_structural     TiOSO4.H2O
_chemical_formula_sum            'H2 O6 S Ti'
_chemical_formula_weight         177.944
_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                   9.828(1)
_cell_length_b                   5.134(1)
_cell_length_c                   8.613(1)
_cell_volume                     434.59(11)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_pd_proc_ls_prof_R_factor        0.0774
_pd_proc_ls_prof_wR_factor       0.1060
_refine_ls_goodness_of_fit_ref   2.41
_refine_ls_number_reflns         300
_cod_data_source_file            Acta-Chem-Scand-1996-50-275-2.cif
_cod_data_source_block           1
_cod_database_code               1557461