LMucko/crystallography-open-database huggingface dataset:
Identification by X-Ray Methods of 6(R)-Acetoxy-2(S)-methoxy-1(R),5(R)-3,7,8-trioxabicyclo[3.2.1]octane. A New Compound Isolated after Periodate Oxidation of Methyl alpha-D-Xylopyranoside in Dimethyl Sulfoxide Followed by Acetylation
Aalmo, Kjell M.; Drew, Michael G. B.; Nicholson, David G.; Acta Chemica Scandinavica 47 (1993) 1235–1237; doi:10.3891/acta.chem.scand.47-1235

data_1559069
_publ_section_title
;
 Identification by X-Ray Methods of
 6(R)-Acetoxy-2(S)-methoxy-1(R),5(R)-3,7,8-trioxabicyclo[3.2.1]octane. A
 New Compound Isolated after Periodate Oxidation of Methyl
 alpha-D-Xylopyranoside in Dimethyl Sulfoxide Followed by Acetylation
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1235
_journal_page_last               1237
_journal_paper_doi               10.3891/acta.chem.scand.47-1235
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C8 H12 O6'
_chemical_formula_weight         204
_chemical_name_common
;
6(R)-Acetoxy-2(S)-methoxy-1(R),5(R)-3,7,8-trioxabicyclo[3.2.1]octane
;
_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                   6.135(7)
_cell_length_b                   9.476(9)
_cell_length_c                   19.193(14)
_cell_volume                     1115.8(18)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_F_000             432
_refine_ls_number_reflns         689
_refine_ls_R_factor_gt           0.074
_refine_ls_wR_factor_gt          0.076
_cod_data_source_file            Acta-Chem-Scand-1993-47-1235.cif
_cod_data_source_block           1
_cod_depositor_comments
;
BIG DISCREPANCY BETWEEN VOLUME IN THE PAPER 941.4 AND
VOLUME CALCULATED FROM THE CELL PARAMETERS 1115.8(18)
and since ineratomic distances are strange, there is 
very probably an error in cell parameters in the paper...
;
_cod_database_code               1559069
The Crystal and Molecular Structure of Tetrakis[mu-propionato]bis(nicotinamide)dicopper(II)
Smolander, Kimmo; Macko, Milan; Valko, Marian; Melnik, Milan; Acta Chemica Scandinavica 46 (1992) 29–33; doi:10.3891/acta.chem.scand.46-0029

data_1559076
_publ_section_title
;
 The Crystal and Molecular Structure of
 Tetrakis[mu-propionato]bis(nicotinamide)dicopper(II)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              29
_journal_page_last               33
_journal_paper_doi               10.3891/acta.chem.scand.46-0029
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C24 H32 Cu2 N4 O10'
_chemical_formula_weight         663.68
_chemical_name_common
;
Tetrakis[mu-propionato]bis(nicotinamide)dicopper(II),
[Cu(CH3CH2COO)2(nia)2]2 (nia = nicotinamide)
;
_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                87.36(5)
_cell_angle_beta                 89.17(5)
_cell_angle_gamma                74.25(5)
_cell_formula_units_Z            2
_cell_length_a                   9.895(7)
_cell_length_b                   11.204(7)
_cell_length_c                   13.509(7)
_cell_volume                     1439.9(16)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.54
_exptl_crystal_density_diffrn    1.53
_exptl_crystal_F_000             684
_refine_ls_number_parameters     373
_refine_ls_number_reflns         2830
_refine_ls_R_factor_gt           0.062
_refine_ls_wR_factor_gt          0.059
_cod_data_source_file            Acta-Chem-Scand-1992-46-29.cif
_cod_data_source_block           1
_cod_depositor_comments
'An error on C23 z coordinate corrected (due to the COD depositor)'
_cod_original_cell_volume        1439.8(15)
_cod_database_code               1559076
Structure of trans-Di(3-iodobenzoato)bis(1,3-diaminopropane)copper(II), C20H28CuI2N4O4
Sundberg, Markku R.; Sillanpaa, Reijo; Acta Chemica Scandinavica 46 (1992) 34–37; doi:10.3891/acta.chem.scand.46-0034

data_1559077
_publ_section_title
;
 Structure of trans-Di(3-iodobenzoato)bis(1,3-diaminopropane)copper(II),
 C20H28CuI2N4O4
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              34
_journal_page_last               37
_journal_paper_doi               10.3891/acta.chem.scand.46-0034
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C20 H28 Cu I2 N4 O4'
_chemical_formula_weight         705.82
_chemical_name_common
;
trans-Di(3-iodobenzoato)bis(1,3-diaminopropane)copper(II), C20H28CuI2N4O4
;
_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                 103.79(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   11.717(2)
_cell_length_b                   8.283(2)
_cell_length_c                   13.000(1)
_cell_volume                     1225.3(4)
_diffrn_ambient_temperature      291
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    3.42
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_F_000             658
_refine_ls_number_parameters     184
_refine_ls_number_reflns         1844
_refine_ls_R_factor_gt           0.028
_refine_ls_wR_factor_gt          0.037
_cod_data_source_file            Acta-Chem-Scand-1992-46-34.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1559077
The Structure of a Novel Complex of Cobalt(III) with a Tridentate Macrocyclic Ligand with Tertiary Amine Donors, [CoL(NCCH3)2Cl]CoCl4 (L = 1,4,7-Trimethyl-1,4,7-triazacyclononane)
Searle, Graeme H.; Wang, Dong-Ni; Larsen, Sine; Larsen, Erik; Acta Chemica Scandinavica 46 (1992) 38–42; doi:10.3891/acta.chem.scand.46-0038

data_1559078
_publ_section_title
;
 The Structure of a Novel Complex of Cobalt(III) with a Tridentate
 Macrocyclic Ligand with Tertiary Amine Donors, [CoL(NCCH3)2Cl]CoCl4 (L =
 1,4,7-Trimethyl-1,4,7-triazacyclononane)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              38
_journal_page_last               42
_journal_paper_doi               10.3891/acta.chem.scand.46-0038
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C13 H27 Cl5 Co2 N5'
_chemical_formula_weight         548.52
_chemical_name_common
;
[CoL(NCCH3)2Cl]CoCl4 (L = 1,4,7-Trimethyl-1,4,7-triazacyclononane)
;
_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                 98.37(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   12.172(3)
_cell_length_b                   14.331(4)
_cell_length_c                   26.032(5)
_cell_volume                     4492.6(19)
_diffrn_ambient_temperature      110
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.0838
_exptl_crystal_density_diffrn    1.622
_refine_ls_goodness_of_fit_ref   1.1
_refine_ls_number_parameters     363
_refine_ls_number_reflns         3476
_refine_ls_R_factor_gt           0.058
_refine_ls_wR_factor_gt          0.062
_cod_data_source_file            Acta-Chem-Scand-1992-46-38.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559078
Resolution and Absolute Stereochemistry of 6,7-Dimethoxy-4-phenyl-1,2,3,4-tetrahydroisoquinoline. The Crystal Structure of the R-Hydrochloride Salt Form
Mondeshka, Diana; Angelova, Ivanka; Stensland, Birgitta; Werner, Per-Erik; Ivanov, Chavdor; Acta Chemica Scandinavica 46 (1992) 54–59; doi:10.3891/acta.chem.scand.46-0054

data_1559079
_publ_section_title
;
 Resolution and Absolute Stereochemistry of
 6,7-Dimethoxy-4-phenyl-1,2,3,4-tetrahydroisoquinoline. The Crystal
 Structure of the R-Hydrochloride Salt Form
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              54
_journal_page_last               59
_journal_paper_doi               10.3891/acta.chem.scand.46-0054
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C17 H20 Cl N O2'
_chemical_formula_weight         305.80
_chemical_name_common
;
6,7-Dimethoxy-4-phenyl-1,2,3,4-tetrahydroisoquinoline
;
_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                 95.80(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   13.369(2)
_cell_length_b                   5.455(2)
_cell_length_c                   11.171(3)
_cell_volume                     810.5(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.236
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_F_000             324
_refine_ls_number_parameters     198
_refine_ls_number_reflns         1082
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_gt          0.0416
_cod_data_source_file            Acta-Chem-Scand-1992-46-54.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1559079
Crystal Structure and Charge Localization in Pb2Sr2Ho0.625Ca0.375Cu3O8
Jorgensen, J.-E.; Andersen, N. H.; Acta Chemica Scandinavica 46 (1992) 122–125; doi:10.3891/acta.chem.scand.46-0122

data_1559080
_publ_section_title
;
 Crystal Structure and Charge Localization in Pb2Sr2Ho0.625Ca0.375Cu3O8
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              122
_journal_page_last               125
_journal_paper_doi               10.3891/acta.chem.scand.46-0122
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'Ca0.375 Cu3 Ho0.625 O8 Pb2 Sr2'
_chemical_formula_weight         1026.38
_chemical_name_common
;
Pb2Sr2Ho0.625Ca0.375Cu3O8
;
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      65
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   5.381(9)
_cell_length_b                   5.5186(8)
_cell_length_c                   15.752(3)
_cell_volume                     467.8(8)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.079
_pd_proc_ls_prof_wR_expected     0.042
_pd_proc_ls_prof_wR_factor       0.0859
_refine_ls_number_reflns         711
_cod_data_source_file            Acta-Chem-Scand-1992-46-122.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Neutron powder diffraction 
Rietveld refinement by using the DBW 3.2S code
Strange description with part of the structure 
in Cmmm and part in P-1...
Atoms described in P-1 :
Atom   x   y   z   B/AZ   Symmetry
0(2)   0.06(1)   0.07(1)   0.388(3)   1.5(3)   2i   1
0(2')   0.55(1)   0.45(1)   0.378(3)   1.5(3)   2i   1
;
_cod_database_code               1559080
Molecular and Crystal Structure of a Lanthanide Complex, DyDTPA-BMA Hydrate
Ehnebom, Lisbeth; Pedersen, Berit Faertoft; Acta Chemica Scandinavica 46 (1992) 126–130; doi:10.3891/acta.chem.scand.46-0126

data_1559085
_publ_section_title
;
 Molecular and Crystal Structure of a Lanthanide Complex, DyDTPA-BMA
 Hydrate
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              126
_journal_page_last               130
_journal_paper_doi               10.3891/acta.chem.scand.46-0126
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C16 H40 Dy N5 O15'
_chemical_formula_weight         705.03
_chemical_name_common
;
Lanthanide Complex, DyDTPA-BMA Hydrate
;
_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                 109.52(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.358(2)
_cell_length_b                   25.187(4)
_cell_length_c                   12.009(2)
_cell_volume                     2667.8(9)
_diffrn_ambient_temperature      120
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.90
_exptl_crystal_density_diffrn    1.76
_exptl_crystal_F_000             1308
_refine_ls_number_reflns         4543
_refine_ls_R_factor_gt           0.024
_refine_ls_wR_factor_gt          0.034
_cod_data_source_file            Acta-Chem-Scand-1992-46-126.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559085
The Crystal Structures of 2-Phenyl-3,3-dimethyl-1,1-dichlorocyclopropane (I), 2-p-Chlorophenyl-3,3-dimethyl-1,1-dichlorocyclopropane (II) and 2-p-Chlorophenyl-3,3-dimethyl-1,1-dimethoxycyclopropane (III)
Søtofte, Inger; Crossland, Ingolf; Acta Chemica Scandinavica 46 (1992) 131–137; doi:10.3891/acta.chem.scand.46-0131

data_1559086
_publ_section_title
;
 The Crystal Structures of 2-Phenyl-3,3-dimethyl-1,1-dichlorocyclopropane
 (I), 2-p-Chlorophenyl-3,3-dimethyl-1,1-dichlorocyclopropane (II) and
 2-p-Chlorophenyl-3,3-dimethyl-1,1-dimethoxycyclopropane (III)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              131
_journal_page_last               137
_journal_paper_doi               10.3891/acta.chem.scand.46-0131
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C11 H12 Cl2'
_chemical_formula_weight         215.1
_chemical_name_common
;
2-Phenyl-3,3-dimethyl-1,1-dichlorocyclopropane
;
_space_group_IT_number           2
_space_group_name_Hall           '-I 1'
_space_group_name_H-M_alt        'I -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-I 1'
_symmetry_space_group_name_H-M   'I -1'
_cell_angle_alpha                90.70(3)
_cell_angle_beta                 97.31(4)
_cell_angle_gamma                89.66(2)
_cell_formula_units_Z            4
_cell_length_a                   12.268(5)
_cell_length_b                   6.774(2)
_cell_length_c                   12.408(6)
_cell_volume                     1022.7(7)
_diffrn_ambient_temperature      123
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.586
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_F_000             448
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2471
_refine_ls_R_factor_gt           0.043
_refine_ls_wR_factor_gt          0.055
_cod_data_source_file            Acta-Chem-Scand-1992-46-131-1.cif
_cod_data_source_block           1
_cod_database_code               1559086
The Crystal Structures of 2-Phenyl-3,3-dimethyl-1,1-dichlorocyclopropane (I), 2-p-Chlorophenyl-3,3-dimethyl-1,1-dichlorocyclopropane (II) and 2-p-Chlorophenyl-3,3-dimethyl-1,1-dimethoxycyclopropane (III)
Søtofte, Inger; Crossland, Ingolf; Acta Chemica Scandinavica 46 (1992) 131–137; doi:10.3891/acta.chem.scand.46-0131

data_1559087
_publ_section_title
;
 The Crystal Structures of 2-Phenyl-3,3-dimethyl-1,1-dichlorocyclopropane
 (I), 2-p-Chlorophenyl-3,3-dimethyl-1,1-dichlorocyclopropane (II) and
 2-p-Chlorophenyl-3,3-dimethyl-1,1-dimethoxycyclopropane (III)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              131
_journal_page_last               137
_journal_paper_doi               10.3891/acta.chem.scand.46-0131
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C11 H11 Cl3'
_chemical_formula_weight         249.6
_chemical_name_common
;
2-p-Chlorophenyl-3,3-dimethyl-1,1-dichlorocyclopropane
;
_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                 94.04(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.466(2)
_cell_length_b                   14.172(2)
_cell_length_c                   12.210(6)
_cell_volume                     1116.1(7)
_diffrn_ambient_temperature      120
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.781
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_F_000             512
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2831
_refine_ls_R_factor_gt           0.024
_refine_ls_wR_factor_gt          0.034
_cod_data_source_file            Acta-Chem-Scand-1992-46-131-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559087
The Crystal Structures of 2-Phenyl-3,3-dimethyl-1,1-dichlorocyclopropane (I), 2-p-Chlorophenyl-3,3-dimethyl-1,1-dichlorocyclopropane (II) and 2-p-Chlorophenyl-3,3-dimethyl-1,1-dimethoxycyclopropane (III)
Søtofte, Inger; Crossland, Ingolf; Acta Chemica Scandinavica 46 (1992) 131–137; doi:10.3891/acta.chem.scand.46-0131

data_1559088
_publ_section_title
;
 The Crystal Structures of 2-Phenyl-3,3-dimethyl-1,1-dichlorocyclopropane
 (I), 2-p-Chlorophenyl-3,3-dimethyl-1,1-dichlorocyclopropane (II) and
 2-p-Chlorophenyl-3,3-dimethyl-1,1-dimethoxycyclopropane (III)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              131
_journal_page_last               137
_journal_paper_doi               10.3891/acta.chem.scand.46-0131
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C13 H17 Cl O2'
_chemical_formula_weight         240.7
_chemical_name_common
;
2-p-Chlorophenyl-3,3-dimethyl-1,1-dimethoxycyclopropane
;
_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                106.73(4)
_cell_angle_beta                 95.84(4)
_cell_angle_gamma                104.00(3)
_cell_formula_units_Z            4
_cell_length_a                   7.396(2)
_cell_length_b                   10.796(4)
_cell_length_c                   17.560(12)
_cell_volume                     1280.5(11)
_diffrn_ambient_temperature      124
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.280
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_F_000             512
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3460
_refine_ls_R_factor_gt           0.035
_refine_ls_wR_factor_gt          0.036
_cod_data_source_file            Acta-Chem-Scand-1992-46-131-3.cif
_cod_data_source_block           3
_cod_database_code               1559088
Hydrogen Bonds in the Structure of BaC2O4.D2O
Christensen, A. Norlund; Acta Chemica Scandinavica 46 (1992) 240–243; doi:10.3891/acta.chem.scand.46-0240

data_1559127
_publ_section_title
;
 Hydrogen Bonds in the Structure of BaC2O4.D2O
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              240
_journal_page_last               243
_journal_paper_doi               10.3891/acta.chem.scand.46-0240
_journal_volume                  46
_journal_year                    1992
_chemical_formula_moiety         'C2 D2 Ba O5'
_chemical_formula_sum            'C2 Ba D2 O5'
_chemical_formula_weight         245.345
_chemical_name_common
;
Barium oxalate monodeuterate BaC2O4.D2O
;
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.
_cell_angle_beta                 122.35(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.0648(3)
_cell_length_b                   7.9350(2)
_cell_length_c                   6.8503(2)
_cell_volume                     462.18(10)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.909
_exptl_crystal_density_diffrn    3.526
_exptl_crystal_F_000             243
_pd_proc_ls_prof_R_factor        0.055
_pd_proc_ls_prof_wR_expected     0.047
_pd_proc_ls_prof_wR_factor       0.064
_refine_ls_R_Fsqd_factor         0.0840
_refine_ls_R_I_factor            0.101
_cod_data_source_file            Acta-Chem-Scand-1992-46-240.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Rietveld refinement using EDINP
neutron powder diffraction - ILL - instrument D1A
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Ba C2 D2 O5'
_cod_database_code               1559127