LMucko/crystallography-open-database huggingface dataset:
Comparison of Bismuth Stereochemistry in [BiO2]n and [Bi2O2]n Layers. Refinement of BiSbO4
Enjalbert, Renee; Sorokina, Svetlana; Castro, Alicia; Galy, Jean; Acta Chemica Scandinavica 49 (1995) 813–819; doi:10.3891/acta.chem.scand.49-0813

data_1558107
_publ_section_title
;
 Comparison of Bismuth Stereochemistry in [BiO2]n and [Bi2O2]n Layers.
 Refinement of BiSbO4
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              813
_journal_page_last               819
_journal_paper_doi               10.3891/acta.chem.scand.49-0813
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'Bi O4 Sb'
_chemical_formula_weight         394.74
_chemical_name_common
;
BiSbO4
;
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 101.11(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.4518(8)
_cell_length_b                   4.8784(4)
_cell_length_c                   11.825(1)
_cell_volume                     308.60(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    62.6
_exptl_crystal_density_diffrn    8.496
_exptl_crystal_F_000             664
_refine_ls_number_parameters     20
_refine_ls_number_reflns         453
_refine_ls_R_factor_gt           0.059
_refine_ls_wR_factor_gt          0.070
_cod_data_source_file            Acta-Chem-Scand-1995-49-813.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'I 2/c'
_cod_database_code               1558107
Synthesis and Crystal Structure of a Tetrameric Titanium Methoxochloro Complex, Ti4(OCH3)14Cl2
Hyvarinen, Kirsi; Klinga, Martti; Leskela, Markku; Acta Chemica Scandinavica 49 (1995) 820–823; doi:10.3891/acta.chem.scand.49-0820

data_1558108
_publ_section_title
;
 Synthesis and Crystal Structure of a Tetrameric Titanium Methoxochloro
 Complex, Ti4(OCH3)14Cl2
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              820
_journal_page_last               823
_journal_paper_doi               10.3891/acta.chem.scand.49-0820
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C14 H42 Cl2 O14 Ti4'
_chemical_formula_weight         696.98
_chemical_name_common
;
[Ti4(OCH3)14Cl2]
;
_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                 110.89(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   10.673(3)
_cell_length_b                   12.064(3)
_cell_length_c                   12.295(3)
_cell_volume                     1479.0(7)
_diffrn_ambient_temperature      193
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.276
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             720
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1207
_refine_ls_R_factor_gt           0.0820
_refine_ls_wR_factor_gt          0.1431
_cod_data_source_file            Acta-Chem-Scand-1995-49-820.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558108
The Crystal Structures of the Isotypic Compounds M3(2+)Fe2(3+)(SeO3)6 (M = Cu,Zn)
Giester, Gerald; Acta Chemica Scandinavica 49 (1995) 824–828; doi:10.3891/acta.chem.scand.49-0824

data_1558109
_publ_section_title
;
 The Crystal Structures of the Isotypic Compounds M3(2+)Fe2(3+)(SeO3)6 (M
 = Cu,Zn)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              824
_journal_page_last               828
_journal_paper_doi               10.3891/acta.chem.scand.49-0824
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'Cu3 Fe2 O18 Se6'
_chemical_formula_weight         1064.08
_chemical_name_common
;
Cu3(2+)Fe2(3+)(SeO3)6
;
_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                 96.31(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   12.417(9)
_cell_length_b                   8.269(4)
_cell_length_c                   7.627(6)
_cell_volume                     778.4(9)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    20.0
_exptl_crystal_density_diffrn    4.54
_exptl_crystal_F_000             974
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1132
_refine_ls_R_factor_gt           0.025
_refine_ls_wR_factor_gt          0.058
_cod_data_source_file            Acta-Chem-Scand-1995-49-824-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558109
The Crystal Structures of the Isotypic Compounds M3(2+)Fe2(3+)(SeO3)6 (M = Cu,Zn)
Giester, Gerald; Acta Chemica Scandinavica 49 (1995) 824–828; doi:10.3891/acta.chem.scand.49-0824

data_1558110
_publ_section_title
;
 The Crystal Structures of the Isotypic Compounds M3(2+)Fe2(3+)(SeO3)6 (M
 = Cu,Zn)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              824
_journal_page_last               828
_journal_paper_doi               10.3891/acta.chem.scand.49-0824
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'Fe2 O18 Se6 Zn3'
_chemical_formula_weight         1069.67
_chemical_name_common
;
Zn3(2+)Fe2(3+)(SeO3)6
;
_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                 95.96(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   12.491(8)
_cell_length_b                   8.331(5)
_cell_length_c                   7.696(5)
_cell_volume                     796.5(9)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    20.0
_exptl_crystal_density_diffrn    4.46
_exptl_crystal_F_000             980
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1003
_refine_ls_R_factor_gt           0.034
_refine_ls_wR_factor_gt          0.072
_cod_data_source_file            Acta-Chem-Scand-1995-49-824-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558110
Synthesis and Crystal Structure of Bis(diethyldithiocarbamato)iodophenyltellurium(IV), [PhTe(Et2NCS2)2I]
Husebye, Steinar; Maartmann-Moe, Knut; Acta Chemica Scandinavica 49 (1995) 834–838; doi:10.3891/acta.chem.scand.49-0834

data_1558169
_publ_section_title
;
 Synthesis and Crystal Structure of
 Bis(diethyldithiocarbamato)iodophenyltellurium(IV), [PhTe(Et2NCS2)2I]
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              834
_journal_page_last               838
_journal_paper_doi               10.3891/acta.chem.scand.49-0834
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C16 H25 I N2 S4 Te'
_chemical_formula_weight         628.15
_chemical_name_common
;
Bis(diethyldithiocarbamato)iodophenyltellurium(IV)
[PhTe(Et2NCS2)2I]
;
_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                83.61(2)
_cell_angle_beta                 82.62(2)
_cell_angle_gamma                71.54(3)
_cell_formula_units_Z            4
_cell_length_a                   10.124(3)
_cell_length_b                   13.762(5)
_cell_length_c                   17.592(6)
_cell_volume                     2299.1(14)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.977
_exptl_crystal_density_diffrn    1.815
_refine_ls_goodness_of_fit_ref   1.347
_refine_ls_number_reflns         9113
_refine_ls_R_factor_gt           0.027
_refine_ls_wR_factor_gt          0.032
_cod_data_source_file            Acta-Chem-Scand-1995-49-834.cif
_cod_data_source_block           1
_cod_original_cell_volume        2299.2(14)
_cod_database_code               1558169
Crystal Structure of cis-C,C-[Carbonylchloro-(2-(2'-thienyl)-pyridinato-C,3N')platinum(II)], [Pt(tpy)(CO)Cl].
Engebretsen, Thoralf; Kvam, Per-Inge; Lindeman, Sergey V.; Songstad, Jon; Acta Chemica Scandinavica 49 (1995) 853–855; doi:10.3891/acta.chem.scand.49-0853

data_1558170
_publ_section_title
;
 Crystal Structure of
 cis-C,C-[Carbonylchloro-(2-(2'-thienyl)-pyridinato-C,3N')platinum(II)],
 [Pt(tpy)(CO)Cl].
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              853
_journal_page_last               855
_journal_paper_doi               10.3891/acta.chem.scand.49-0853
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C10 H6 Cl N O Pt S'
_chemical_formula_weight         418.76
_chemical_name_common
;
cis-C,C-[Carbonylchloro-(2-(2'-thienyl)-pyridinato-C,3N')platinum(II)]
[Pt(tpy)(CO)Cl]
;
_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                 97.00(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.2515(11)
_cell_length_b                   16.9912(18)
_cell_length_c                   6.9209(8)
_cell_volume                     1079.8(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    13.40
_exptl_crystal_density_diffrn    2.576
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1308
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_gt          0.0777
_cod_data_source_file            Acta-Chem-Scand-1995-49-853.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558170
Crystal Structure of Bis(N1-isopropyl-2-methyl-1,2-propanediamine)isothiocyanatozinc(II) Thiocyanate
Pariya, Chandi; Chaudhuri, Nirmalendu Ray; Das, Asish; Seth, Shyamal Kumar; Acta Chemica Scandinavica 49 (1995) 859–864; doi:10.3891/acta.chem.scand.49-0859

data_1558172
_publ_section_title
;
 Crystal Structure of
 Bis(N1-isopropyl-2-methyl-1,2-propanediamine)isothiocyanatozinc(II)
 Thiocyanate
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              859
_journal_page_last               864
_journal_paper_doi               10.3891/acta.chem.scand.49-0859
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C16 H36 N6 S2 Zn'
_chemical_formula_weight         442.0
_chemical_name_common
;
Bis(N1-isopropyl-2-methyl-1,2-propanediamine)isothiocyanatozinc(II) Thiocyanate
;
_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                 96.52(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.339(2)
_cell_length_b                   12.066(1)
_cell_length_c                   14.572(3)
_cell_volume                     2330.2(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_exptl_absorpt_coefficient_mu    3.21
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_F_000             944
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3984
_refine_ls_R_factor_gt           0.059
_refine_ls_wR_factor_gt          0.080
_cod_data_source_file            Acta-Chem-Scand-1995-49-859.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558172
Synthesis and Crystal Structure of Thallium(III) Bicyclic Phthalocyanine
Janczak, Jan; Kubiak, Ryszard; Acta Chemica Scandinavica 49 (1995) 871–877; doi:10.3891/acta.chem.scand.49-0871

data_1558173
_publ_section_title
;
 Synthesis and Crystal Structure of Thallium(III) Bicyclic Phthalocyanine
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              871
_journal_page_last               877
_journal_paper_doi               10.3891/acta.chem.scand.49-0871
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C48 H24 N13 Tl'
_chemical_formula_weight         987.2
_chemical_name_common
;
Thallium(III) Bicyclic Phthalocyanine
;
_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                75.65(3)
_cell_angle_beta                 86.44(3)
_cell_angle_gamma                65.33(3)
_cell_formula_units_Z            2
_cell_length_a                   11.677(2)
_cell_length_b                   12.391(3)
_cell_length_c                   16.047(3)
_cell_volume                     2041.8(9)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.61
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_F_000             968
_refine_ls_goodness_of_fit_ref   0.77
_refine_ls_number_parameters     565
_refine_ls_number_reflns         3524
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_gt          0.0820
_cod_data_source_file            Acta-Chem-Scand-1995-49-871.cif
_cod_data_source_block           1
_cod_database_code               1558173
A Structural Study of the beta,beta'-Triketone 3-Benzoyl-6-phenylhex-5-ene-2,4-dione
Arrieta, Antonio F.; Haglund, Kjersti Ann; Mostad, Arvid; Acta Chemica Scandinavica 49 (1995) 918–921; doi:10.3891/acta.chem.scand.49-0918

data_1558266
_publ_section_title
;
 A Structural Study of the beta,beta'-Triketone
 3-Benzoyl-6-phenylhex-5-ene-2,4-dione
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              918
_journal_page_last               921
_journal_paper_doi               10.3891/acta.chem.scand.49-0918
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C19 H16 O3'
_chemical_formula_weight         292.33
_chemical_name_common
;
3-Benzoyl-6-phenylhex-5-ene-2,4-dione
;
_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                 104.01(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.627(1)
_cell_length_b                   34.136(7)
_cell_length_c                   7.999(1)
_cell_volume                     1490.8(5)
_diffrn_ambient_temperature      121
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.087
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_F_000             616
_refine_ls_goodness_of_fit_ref   2.12
_refine_ls_number_reflns         2782
_refine_ls_R_factor_gt           0.045
_refine_ls_wR_factor_gt          0.044
_cod_data_source_file            Acta-Chem-Scand-1995-49-918.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558266
Mechanism of Lactic Acid Formation Catalyzed by a Macrocyclic Chromium(III) Complex. A Comparison with the Glyoxalase I Enzyme
Bang, E.; Eriksen, J.; Monsted, L.; Monsted, O.; Acta Chemica Scandinavica 48 (1994) 12–19; doi:10.3891/acta.chem.scand.48-0012

data_1558267
_publ_section_title
;
 Mechanism of Lactic Acid Formation Catalyzed by a Macrocyclic
 Chromium(III) Complex. A Comparison with the Glyoxalase I Enzyme
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              12
_journal_page_last               19
_journal_paper_doi               10.3891/acta.chem.scand.48-0012
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C19 H40 Cl Cr N4 O7'
_chemical_formula_weight         524.0
_chemical_name_common
;
cis-[Cr(cycb)(C3H4O3)]ClO4
;
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   31.663(15)
_cell_length_b                   9.650(5)
_cell_length_c                   15.848(7)
_cell_volume                     4842(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.428
_refine_ls_number_parameters     203
_refine_ls_number_reflns         1135
_refine_ls_R_factor_gt           0.044
_refine_ls_wR_factor_gt          0.059
_cod_data_source_file            Acta-Chem-Scand-1994-48-12.cif
_cod_data_source_block           1
_cod_database_code               1558267
Crystal Structure of Dipotassium catena-mu-[Tetraacetatocuprato(II)][tetrakis-mu-(acetato-O,O')dicopper(II)]
Valo, Jaana; Nasakkala, Matti; Acta Chemica Scandinavica 48 (1994) 20–24; doi:10.3891/acta.chem.scand.48-0020

data_1558268
_publ_section_title
;
 Crystal Structure of Dipotassium
 catena-mu-[Tetraacetatocuprato(II)][tetrakis-mu-(acetato-O,O')dicopper(II)]
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              20
_journal_page_last               24
_journal_paper_doi               10.3891/acta.chem.scand.48-0020
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C16 H24 Cu3 K2 O16'
_chemical_formula_weight         741.2
_chemical_name_common
;
Dipotassium 
catena-mu-[Tetraacetatocuprato(II)][tetrakis-mu-(acetato-O,O')dicopper(II)]
;
_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                 98.85(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   17.956(4)
_cell_length_b                   14.313(3)
_cell_length_c                   12.443(2)
_cell_volume                     3159.8(11)
_diffrn_ambient_temperature      294
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.324
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             1492
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1955
_refine_ls_R_factor_gt           0.038
_refine_ls_wR_factor_gt          0.042
_cod_data_source_file            Acta-Chem-Scand-1994-48-20.cif
_cod_data_source_block           1
_cod_original_cell_volume        3160(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1558268
Crystal Structure at 110 K of (R)-1-Phenylethylammonium Hydrogen Maleate‒Water (1/0.25), and a Study of the Conformation of 1-Phenylethylammonium Ions
Larsen, Sine; Kozma, David; Acs, Maria; Acta Chemica Scandinavica 48 (1994) 32–36; doi:10.3891/acta.chem.scand.48-0032

data_1558269
_publ_section_title
;
 Crystal Structure at 110 K of (R)-1-Phenylethylammonium Hydrogen
 Maleate--Water (1/0.25), and a Study of the Conformation of
 1-Phenylethylammonium Ions
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              32
_journal_page_last               36
_journal_paper_doi               10.3891/acta.chem.scand.48-0032
_journal_volume                  48
_journal_year                    1994
_chemical_formula_sum            'C12 H14.5 N O4.25'
_chemical_formula_weight         241.76
_chemical_name_common
;
(R)-1-Phenylethylammonium Hydrogen Maleate--Water (1/0.25)
;
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.
_cell_angle_beta                 95.750(11)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   39.191(4)
_cell_length_b                   5.624(2)
_cell_length_c                   11.247(2)
_cell_volume                     2466.5(10)
_diffrn_ambient_temperature      110
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.789
_exptl_crystal_density_diffrn    1.302
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_number_parameters     404
_refine_ls_number_reflns         3182
_refine_ls_R_factor_gt           0.027
_refine_ls_wR_factor_gt          0.032
_cod_data_source_file            Acta-Chem-Scand-1994-48-32.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1558269