LMucko/crystallography-open-database huggingface dataset:
Structural Study of the Solid-State Ring-Closure Reaction of (2R,3R)-3-(2-aminophenylthio)-2-hydroxy-3-(4-methoxyphenyl)propionic Acid
Marthi, Katalin; Larsen, Sine; Acs, Maria; Fogassy, Elemer; Acta Chemica Scandinavica 50 (1996) 899–905; doi:10.3891/acta.chem.scand.50-0899

data_1557591
_publ_section_title
;
 Structural Study of the Solid-State Ring-Closure Reaction of
 (2R,3R)-3-(2-aminophenylthio)-2-hydroxy-3-(4-methoxyphenyl)propionic Acid
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              899
_journal_page_last               905
_journal_paper_doi               10.3891/acta.chem.scand.50-0899
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C16 H17 N O4 S'
_chemical_formula_weight         319.37
_chemical_name_common
;
(2R,3R)-3-(2-aminophenylthio)-2-hydroxy-3-(4-methoxyphenyl)propionic Acid
;
_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_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.
_cell_angle_beta                 91.93(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.240(2)
_cell_length_b                   5.3154(11)
_cell_length_c                   19.535(6)
_cell_volume                     1477.8(6)
_diffrn_ambient_temperature      122
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    2.063
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             672
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_number_parameters     405
_refine_ls_number_reflns         4184
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1614
_cod_data_source_file            Acta-Chem-Scand-1996-50-899.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1557591
Enantiomer Associations in the Crystal Structures of Racemic and (2S,3R)-(-)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5- benzothiazepin-4(5H)-one
Marthi, Karalin; Larsen, Sine; Acs, Maria; Jaszay, Zsuzsa; Fogassy, Elemer; Acta Chemica Scandinavica 50 (1996) 906–913; doi:10.3891/acta.chem.scand.50-0906

data_1557593
_publ_section_title
;
 Enantiomer Associations in the Crystal Structures of Racemic and
 (2S,3R)-(-)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-
 benzothiazepin-4(5H)-one
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              906
_journal_page_last               913
_journal_paper_doi               10.3891/acta.chem.scand.50-0906
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C16 H15 N O3 S'
_chemical_formula_weight         301.35
_chemical_name_common
;
(+-)-(2SR,3RS)
;
_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'
_cell_angle_alpha                90.
_cell_angle_beta                 91.782(14)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.308(3)
_cell_length_b                   4.8474(8)
_cell_length_c                   22.130(4)
_cell_volume                     1426.9(5)
_diffrn_ambient_temperature      122
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    2.054
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             632
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2753
_refine_ls_R_factor_gt           0.032
_cod_data_source_file            Acta-Chem-Scand-1996-50-906-2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557593
Regioselective Synthesis of 3-endo-Hydroxymethyl-5-exo-phenylbicyclo[2.2.1]heptan-2-endo-amine and its Transformation into Saturated or Partially Saturated Di-endo-fused Heterocycles
Stajer, Geza; Virag, Miklos; Szabo, Angela E.; Bernath, Gabor; Sohar, Pal; Sillanpaa, Reijo; Acta Chemica Scandinavica 50 (1996) 922–930; doi:10.3891/acta.chem.scand.50-0922

data_1557602
_publ_section_title
;
 Regioselective Synthesis of
 3-endo-Hydroxymethyl-5-exo-phenylbicyclo[2.2.1]heptan-2-endo-amine and
 its Transformation into Saturated or Partially Saturated Di-endo-fused
 Heterocycles
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              922
_journal_page_last               930
_journal_paper_doi               10.3891/acta.chem.scand.50-0922
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C21 H20 Cl N O'
_chemical_formula_weight         337.842
_chemical_name_common
;
2-p-Chlorophenyl-5,8-methano-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzoxazine
;
_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                96.99(1)
_cell_angle_beta                 101.24(1)
_cell_angle_gamma                88.38(1)
_cell_formula_units_Z            2
_cell_length_a                   9.884(1)
_cell_length_b                   13.581(2)
_cell_length_c                   6.430(1)
_cell_volume                     840.3(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.231
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             356
_refine_ls_number_parameters     293
_refine_ls_number_reflns         1432
_refine_ls_R_factor_gt           0.068
_refine_ls_wR_factor_gt          0.079
_cod_data_source_file            Acta-Chem-Scand-1996-50-922.cif
_cod_data_source_block           1
_cod_depositor_comments
;
No thermal parameters in the paper,
U values set arbitrarily to 0.03 for non-H and 0.05 for H
;
_cod_database_code               1557602
Crystal Structure of the Silver 1,3-Propanediamine Complex [Ag(NH2CH2CH2CH2NH2)]ClO4
Bang, Eva; Acta Chemica Scandinavica 50 (1996) 952–953; doi:10.3891/acta.chem.scand.50-0952

data_1557621
_publ_section_title
;
 Crystal Structure of the Silver 1,3-Propanediamine Complex
 [Ag(NH2CH2CH2CH2NH2)]ClO4
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              952
_journal_page_last               953
_journal_paper_doi               10.3891/acta.chem.scand.50-0952
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C3 H10 Ag Cl N2 O4'
_chemical_formula_weight         281.42
_chemical_name_common
;
Silver 1,3-Propanediamine
Ag(NH2CH2CH2CH2NH2)ClO4
;
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2n'
_space_group_name_H-M_alt        'P n a m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.814(2)
_cell_length_b                   8.337(4)
_cell_length_c                   10.390(4)
_cell_volume                     850.1(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.60
_refine_ls_number_parameters     60
_refine_ls_number_reflns         560
_refine_ls_R_factor_gt           0.040
_refine_ls_wR_factor_gt          0.050
_cod_data_source_file            Acta-Chem-Scand-1996-50-952.cif
_cod_data_source_block           1
_cod_database_code               1557621
Iridium Complexes of Macrocyclic Tetraamine Ligands. Preparation, Characterization and Crystal Structure of a Macrocyclic Iridium(III) Complex Coordinated with the 4-Cycloocten-1-yl Anion
Monsted, L.; Monsted, O.; Schaffer, S.; Simonsen, K.; Sotofte, I.; Acta Chemica Scandinavica 50 (1996) 973–978; doi:10.3891/acta.chem.scand.50-0973

data_1557629
_publ_section_title
;
 Iridium Complexes of Macrocyclic Tetraamine Ligands. Preparation,
 Characterization and Crystal Structure of a Macrocyclic Iridium(III)
 Complex Coordinated with the 4-Cycloocten-1-yl Anion
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              973
_journal_page_last               978
_journal_paper_doi               10.3891/acta.chem.scand.50-0973
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C20 H33 F6 Ir N4 O6 S2'
_chemical_formula_weight         795.8
_chemical_name_common
;
[Ir(cyclam)(coei)](CF3SO3)2
;
_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                 107.59(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.227(4)
_cell_length_b                   24.838(6)
_cell_length_c                   12.537(3)
_cell_volume                     2738.9(16)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    5.09
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6326
_refine_ls_R_factor_gt           0.035
_refine_ls_wR_factor_gt          0.038
_cod_data_source_file            Acta-Chem-Scand-1996-50-973.cif
_cod_data_source_block           1
_cod_original_cell_volume        2739(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557629
Multicomponent Polyanions. 48. The Crystal Structure of Trihydrogen Dodecamolybdophosphate-Benzene(1/3)
Lyxell, Dan-Goran; Bostrom, Dan; Hashimoto, Masato; Petterson, Lage; Acta Chemica Scandinavica 50 (1996) 985–990; doi:10.3891/acta.chem.scand.50-0985

data_1557630
_publ_section_title
;
 Multicomponent Polyanions. 48. The Crystal Structure of Trihydrogen
 Dodecamolybdophosphate-Benzene(1/3)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              985
_journal_page_last               990
_journal_paper_doi               10.3891/acta.chem.scand.50-0985
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C18 H21 Mo12 O40 P'
_chemical_formula_weight         2059.6
_chemical_name_common
;
Trihydrogen Dodecamolybdophosphate-Benzene(1/3)
;
_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'
_cell_angle_alpha                90.
_cell_angle_beta                 98.59(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   12.189(2)
_cell_length_b                   13.981(2)
_cell_length_c                   12.978(1)
_cell_volume                     2186.8(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    3.40
_exptl_crystal_density_diffrn    3.123
_exptl_crystal_F_000             1929
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_number_parameters     340
_refine_ls_number_reflns         3705
_refine_ls_R_factor_gt           0.061
_refine_ls_wR_factor_gt          0.067
_cod_data_source_file            Acta-Chem-Scand-1996-50-985.cif
_cod_data_source_block           1
_cod_original_cell_volume        2186.7(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557630
Influence of the substitution pattern of four naphthalenedicarboxylic acids on the structures and properties of group 13 metal-organic frameworks and coordination polymers.
Rabe, Timo; Pewe, Harm; Reinsch, Helge; Willhammar, Tom; Svensson Grape, Erik; Stock, Norbert; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4861–4868; doi:10.1039/d0dt00387e

data_7703815
_publ_section_title
;
 Influence of the substitution pattern of four naphthalenedicarboxylic
 acids on the structures and properties of group 13 metal-organic
 frameworks and coordination polymers.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4861
_journal_page_last               4868
_journal_paper_doi               10.1039/d0dt00387e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C12 Ga2 O8, 0.723(O)'
_chemical_formula_sum            'C12 Ga2 O8.72'
_chemical_formula_weight         423.13
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_update_record
;
2020-01-31 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.5026(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.91929(13)
_cell_length_b                   12.7504(3)
_cell_length_c                   9.7223(2)
_cell_measurement_temperature    298
_cell_volume                     680.47(3)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe Stadi P Combi'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_description       powder
_pd_char_colour                  white
_pd_proc_ls_prof_R_factor        0.0342
_pd_proc_ls_prof_wR_expected     0.0213
_pd_proc_ls_prof_wR_factor       0.0484
_refine_ls_goodness_of_fit_all   2.26557
_refine_ls_R_I_factor            0.0264
_cod_data_source_file            d0dt00387e2.cif
_cod_data_source_block           Ga23
_cod_depositor_comments
'Adding full bibliography for 7703815--7703820.cif.'
_cod_original_cell_volume        680.46(3)
_cod_original_sg_symbol_H-M      P2/C
_cod_database_code               7703815
Influence of the substitution pattern of four naphthalenedicarboxylic acids on the structures and properties of group 13 metal-organic frameworks and coordination polymers.
Rabe, Timo; Pewe, Harm; Reinsch, Helge; Willhammar, Tom; Svensson Grape, Erik; Stock, Norbert; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4861–4868; doi:10.1039/d0dt00387e

data_7703816
_publ_section_title
;
 Influence of the substitution pattern of four naphthalenedicarboxylic
 acids on the structures and properties of group 13 metal-organic
 frameworks and coordination polymers.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4861
_journal_page_last               4868
_journal_paper_doi               10.1039/d0dt00387e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C12 Ga O5'
_chemical_formula_sum            'C12 Ga O5'
_chemical_formula_weight         293.84
_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_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2020-01-31 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.222(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0649(15)
_cell_length_b                   6.7215(3)
_cell_length_c                   10.0314(3)
_cell_measurement_temperature    298
_cell_volume                     1032.21(12)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe Stadi P Combi'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_description       powder
_pd_char_colour                  white
_pd_proc_ls_prof_R_factor        0.0323
_pd_proc_ls_prof_wR_expected     0.0179
_pd_proc_ls_prof_wR_factor       0.0456
_refine_ls_goodness_of_fit_all   2.54892
_refine_ls_R_I_factor            0.0188
_cod_data_source_file            d0dt00387e2.cif
_cod_data_source_block           Ga18
_cod_depositor_comments
'Adding full bibliography for 7703815--7703820.cif.'
_cod_original_cell_volume        1032.21(11)
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               7703816
Influence of the substitution pattern of four naphthalenedicarboxylic acids on the structures and properties of group 13 metal-organic frameworks and coordination polymers.
Rabe, Timo; Pewe, Harm; Reinsch, Helge; Willhammar, Tom; Svensson Grape, Erik; Stock, Norbert; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4861–4868; doi:10.1039/d0dt00387e

data_7703817
_publ_section_title
;
 Influence of the substitution pattern of four naphthalenedicarboxylic
 acids on the structures and properties of group 13 metal-organic
 frameworks and coordination polymers.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4861
_journal_page_last               4868
_journal_paper_doi               10.1039/d0dt00387e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C48 Ga4 O28'
_chemical_formula_sum            'C48 Ga4 O28'
_chemical_formula_weight         1303.36
_space_group_IT_number           137
_space_group_name_Hall           '-P 4ac 2a'
_space_group_name_H-M_alt        'P 42/n m c :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2a'
_symmetry_space_group_name_H-M   'P 42/n m c :2'
_audit_update_record
;
2020-01-31 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.3392(3)
_cell_length_b                   21.3392(3)
_cell_length_c                   6.71422(15)
_cell_measurement_temperature    298
_cell_volume                     3057.40(9)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe Stadi P Combi'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       powder
_pd_char_colour                  white
_pd_proc_ls_prof_R_factor        0.0513
_pd_proc_ls_prof_wR_expected     0.0271
_pd_proc_ls_prof_wR_factor       0.0743
_refine_ls_goodness_of_fit_all   2.74312
_refine_ls_R_I_factor            0.0572
_cod_data_source_file            d0dt00387e2.cif
_cod_data_source_block           Ga14
_cod_depositor_comments
'Adding full bibliography for 7703815--7703820.cif.'
_cod_original_cell_volume        3057.40(11)
_cod_original_sg_symbol_H-M      P42/nmc
_cod_database_code               7703817
Influence of the substitution pattern of four naphthalenedicarboxylic acids on the structures and properties of group 13 metal-organic frameworks and coordination polymers.
Rabe, Timo; Pewe, Harm; Reinsch, Helge; Willhammar, Tom; Svensson Grape, Erik; Stock, Norbert; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4861–4868; doi:10.1039/d0dt00387e

data_7703818
_publ_section_title
;
 Influence of the substitution pattern of four naphthalenedicarboxylic
 acids on the structures and properties of group 13 metal-organic
 frameworks and coordination polymers.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4861
_journal_page_last               4868
_journal_paper_doi               10.1039/d0dt00387e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C12 Al2 O8, 0.427 (O2)'
_chemical_formula_sum            'C12 Al2 O8.85'
_chemical_formula_weight         339.74
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_update_record
;
2020-01-31 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 135.335(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5927(18)
_cell_length_b                   12.860(2)
_cell_length_c                   9.7151(14)
_cell_measurement_temperature    298
_cell_volume                     666.8(2)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe Stadi P Combi'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       powder
_pd_char_colour                  white
_pd_proc_ls_prof_R_factor        0.0409
_pd_proc_ls_prof_wR_expected     0.0232
_pd_proc_ls_prof_wR_factor       0.0535
_refine_ls_goodness_of_fit_all   2.31117
_refine_ls_R_I_factor            0.0113
_cod_data_source_file            d0dt00387e2.cif
_cod_data_source_block           Al23
_cod_depositor_comments
'Adding full bibliography for 7703815--7703820.cif.'
_cod_original_sg_symbol_H-M      P2/C
_cod_original_formula_sum        'C12 Al2 O8.85 '
_cod_database_code               7703818