LMucko/crystallography-open-database huggingface dataset:
The Preparation and Conformational Studies of 5,5,11,11,17,17,23,23-Octamethyl-1,3,7,9,13,15,19,21-octaazaquinquecyclo [19.3.1.1(3,7).1(9,13).1(15,19)]octacosane
Dale, Johannes; Rise, Frode; Romming, Christian; Sigvartsen, Turid; Acta Chemica Scandinavica 46 (1992) 1200–1203; doi:10.3891/acta.chem.scand.46-1200

data_1559406
_publ_section_title
;
 The Preparation and Conformational Studies of
 5,5,11,11,17,17,23,23-Octamethyl-1,3,7,9,13,15,19,21-octaazaquinquecyclo
 [19.3.1.1(3,7).1(9,13).1(15,19)]octacosane
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1200
_journal_page_last               1203
_journal_paper_doi               10.3891/acta.chem.scand.46-1200
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C28 H56 N8'
_chemical_formula_weight         504.80
_chemical_name_common
;
5,5,11,11,17,17,23,23-Octamethyl-1,3,7,9,13,15,19,21-octaazaquinquecyclo
[19.3.1.1(3,7).1(9,13).1(15,19)]octacosane
;
_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                 106.23(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   21.728(3)
_cell_length_b                   14.320(3)
_cell_length_c                   10.454(4)
_cell_volume                     3123.1(15)
_diffrn_ambient_temperature      123
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.061
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_F_000             1120
_refine_ls_goodness_of_fit_ref   2.47
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2836
_refine_ls_R_factor_gt           0.046
_refine_ls_wR_factor_gt          0.048
_cod_data_source_file            Acta-Chem-Scand-1992-46-1200.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1559406
Structure of 2-Benzoylamino-5-diethylamino-1,6,6alambda4-triselena-3,4-diazapentalene
Richter, Rainer; Sieler, Joachim; Hansen, Lars K.; Kohler, Ronald; Beyer, Lothar; Hoyer, Eberhard; Acta Chemica Scandinavica 45 (1991) 1–5; doi:10.3891/acta.chem.scand.45-0001

data_1559440
_publ_section_title
;
 Structure of
 2-Benzoylamino-5-diethylamino-1,6,6alambda4-triselena-3,4-diazapentalene
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1
_journal_page_last               5
_journal_paper_doi               10.3891/acta.chem.scand.45-0001
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'C14 H16 N4 O Se3'
_chemical_formula_weight         493.2
_chemical_name_common
;
2-Benzoylamino-5-diethylamino-1,6,6alambda4-triselena-3,4-diazapentalene
;
_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                90.903(8)
_cell_angle_beta                 101.783(9)
_cell_angle_gamma                104.720(9)
_cell_formula_units_Z            4
_cell_length_a                   9.364(1)
_cell_length_b                   11.723(1)
_cell_length_c                   17.122(2)
_cell_volume                     1775.0(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    6.66
_exptl_crystal_density_diffrn    1.84
_exptl_crystal_F_000             952
_refine_ls_number_reflns         4300
_refine_ls_R_factor_gt           0.036
_cod_data_source_file            Acta-Chem-Scand-1991-45-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1775.3
_cod_database_code               1559440
A Single-Crystal X-Ray Investigation of the Structures of La3(OH)(CrO4)4.3.5 H2O and La2(CrO4)3.7 H2O
Habekost, S.; Christensen, A. Norlund; Hazell, R. G.; Acta Chemica Scandinavica 45 (1991) 6–10; doi:10.3891/acta.chem.scand.45-0006

data_1559441
_publ_section_title
;
 A Single-Crystal X-Ray Investigation of the Structures of
 La3(OH)(CrO4)4.3.5 H2O and La2(CrO4)3.7 H2O
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              6
_journal_page_last               10
_journal_paper_doi               10.3891/acta.chem.scand.45-0006
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'Cr4 H8 La3 O20.5'
_chemical_formula_weight         960.751
_chemical_name_common
;
La3(OH)(CrO4)4 . 3.5H2O
;
_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                 97.34(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   33.187(6)
_cell_length_b                   7.217(2)
_cell_length_c                   14.327(3)
_cell_volume                     3403.3(13)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    10.1
_exptl_crystal_density_diffrn    3.75
_refine_ls_number_reflns         1511
_refine_ls_R_factor_gt           0.071
_refine_ls_wR_factor_gt          0.084
_cod_data_source_file            Acta-Chem-Scand-1991-45-6-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        3403.4(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1559441
A Single-Crystal X-Ray Investigation of the Structures of La3(OH)(CrO4)4.3.5 H2O and La2(CrO4)3.7 H2O
Habekost, S.; Christensen, A. Norlund; Hazell, R. G.; Acta Chemica Scandinavica 45 (1991) 6–10; doi:10.3891/acta.chem.scand.45-0006

data_1559442
_publ_section_title
;
 A Single-Crystal X-Ray Investigation of the Structures of
 La3(OH)(CrO4)4.3.5 H2O and La2(CrO4)3.7 H2O
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              6
_journal_page_last               10
_journal_paper_doi               10.3891/acta.chem.scand.45-0006
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'Cr3 H14 La2 O19'
_chemical_formula_weight         751.898
_chemical_name_common
;
La2(CrO4)3 . 7H2O
;
_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                 90.88(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.600(1)
_cell_length_b                   19.317(2)
_cell_length_c                   8.188(1)
_cell_volume                     1676.4(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    7.1
_exptl_crystal_density_diffrn    2.98
_refine_ls_number_reflns         1694
_refine_ls_R_factor_gt           0.075
_refine_ls_wR_factor_gt          0.080
_cod_data_source_file            Acta-Chem-Scand-1991-45-6-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559442
Neutron Diffraction Study of Pb2Sr2HoCu3O8
Jorgensen, J.-E.; Andersen, N. H.; Acta Chemica Scandinavica 45 (1991) 19–22; doi:10.3891/acta.chem.scand.45-0019

data_1559443
_publ_section_title
;
 Neutron Diffraction Study of Pb2Sr2HoCu3O8
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              19
_journal_page_last               22
_journal_paper_doi               10.3891/acta.chem.scand.45-0019
_journal_volume                  45
_journal_year                    1991
_chemical_formula_moiety         'Cu3 Ho O8 Pb2, 2(Sr)'
_chemical_formula_sum            'Cu3 Ho O8 Pb2 Sr2'
_chemical_formula_weight         1073.2
_chemical_name_common
;
Pb2Sr2HoCu3O8
;
_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                   5.378(3)
_cell_length_b                   5.421(3)
_cell_length_c                   15.688(7)
_cell_volume                     457.4(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.482
_exptl_crystal_density_diffrn    7.793
_exptl_crystal_F_000             222
_pd_proc_ls_prof_wR_expected     0.047
_pd_proc_ls_prof_wR_factor       0.1019
_cod_data_source_file            Acta-Chem-Scand-1991-45-19.cif
_cod_data_source_block           1
_cod_depositor_comments
;
O2 and O2' described in P-1 symmetry
;
_cod_database_code               1559443
Structure, Conformation, and Dynamics of 1,1,2,2-Tetracyano-3,3-dimethyl-4-(2',2'-dimethylethenyl)cyclobutane as Detected by X-Ray and Multinuclear NMR Analyses
Aksnes, Dagfinn W.; Brekke, Trond; Maartmann-Moe, Knut; Acta Chemica Scandinavica 45 (1991) 138–144; doi:10.3891/acta.chem.scand.45-0138

data_1559445
_publ_section_title
;
 Structure, Conformation, and Dynamics of
 1,1,2,2-Tetracyano-3,3-dimethyl-4-(2',2'-dimethylethenyl)cyclobutane as
 Detected by X-Ray and Multinuclear NMR Analyses
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              138
_journal_page_last               144
_journal_paper_doi               10.3891/acta.chem.scand.45-0138
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'C14 H14 N4'
_chemical_formula_weight         238.29
_chemical_name_common
;
1,1,2,2-Tetracyano-3,3-dimethyl-4-(2',2'-dimethylethenyl)cyclobutane
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2bc 2ac'
_space_group_name_H-M_alt        'P c a b'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   7.470(2)
_cell_length_b                   11.446(2)
_cell_length_c                   30.862(5)
_cell_volume                     2638.8(9)
_diffrn_ambient_temperature      90
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.0702
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             1008
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_number_reflns         1403
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_gt          0.0332
_cod_data_source_file            Acta-Chem-Scand-1991-45-138.cif
_cod_data_source_block           1
_cod_database_code               1559445
The Molecular Structure of 1,2,4,5-Tetrachlorobenzene Determined by Combined Analysis of Electron Diffraction and Liquid Crystal NMR Data, and by X-Ray Crystallography
Anderson, David G.; Blake, Alexander J.; Blom, Richard; Cradock, Stephen; Rankin, David W. H.; Acta Chemica Scandinavica 45 (1991) 158–164; doi:10.3891/acta.chem.scand.45-0158

data_1559446
_publ_section_title
;
 The Molecular Structure of 1,2,4,5-Tetrachlorobenzene Determined by
 Combined Analysis of Electron Diffraction and Liquid Crystal NMR Data,
 and by X-Ray Crystallography
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              158
_journal_page_last               164
_journal_paper_doi               10.3891/acta.chem.scand.45-0158
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'C6 H2 Cl4'
_chemical_formula_weight         215.89
_chemical_name_common
;
1,2,4,5-Tetrachlorobenzene
;
_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                 99.723
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   3.7956(12)
_cell_length_b                   10.5175(19)
_cell_length_c                   9.5648(13)
_cell_volume                     376.34(15)
_diffrn_ambient_temperature      173
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.491
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_F_000             212
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_number_parameters     50
_refine_ls_number_reflns         913
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_gt          0.0567
_cod_data_source_file            Acta-Chem-Scand-1991-45-158.cif
_cod_data_source_block           1
_cod_depositor_comments
;
No esd on beta = 99.723 or was it in fact 99.72(3) ?
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559446
Crystal and Molecular Structure at 298 and 183 K of Hexakis(pyridine)mercury(II) Trifluoromethanesulfonate, [Hg(NC5H5)6](CF3SO3)2, and Thermal Analyses of Hexapyridine Solvates of Mercury(II)
Akesson, Ralf; Sandstrom, Magnus; Stalhandske, Claes; Persson, Ingmar; Acta Chemica Scandinavica 45 (1991) 165–171; doi:10.3891/acta.chem.scand.45-0165

data_1559447
_publ_section_title
;
 Crystal and Molecular Structure at 298 and 183 K of
 Hexakis(pyridine)mercury(II) Trifluoromethanesulfonate,
 [Hg(NC5H5)6](CF3SO3)2, and Thermal Analyses of Hexapyridine Solvates of
 Mercury(II)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              165
_journal_page_last               171
_journal_paper_doi               10.3891/acta.chem.scand.45-0165
_journal_volume                  45
_journal_year                    1991
_chemical_formula_moiety         'C30 H30 Hg N6, 2(C F3 O3 S)'
_chemical_formula_sum            'C32 H30 F6 Hg N6 O6 S2'
_chemical_formula_weight         973.326
_chemical_name_common
;
Hexakis(pyridine)mercury(II) Trifluoromethanesulfonate, 
[Hg(NC5H5)6](CF3SO3)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                85.10(4)
_cell_angle_beta                 89.08(3)
_cell_angle_gamma                60.57(3)
_cell_formula_units_Z            2
_cell_length_a                   10.980(4)
_cell_length_b                   11.206(6)
_cell_length_c                   17.736(7)
_cell_volume                     1892.9(15)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    1.67
_refine_ls_number_parameters     478
_refine_ls_number_reflns         3048
_refine_ls_R_factor_gt           0.045
_refine_ls_wR_factor_gt          0.053
_cod_data_source_file            Acta-Chem-Scand-1991-45-165-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Something wrong on the cell parameters or on the volume
since the calculated volume from PLATON is   1892.9(15)
different from the volume given in the paper :  1877(2)
;
_cod_original_cell_volume        1877(2)
_cod_database_code               1559447
Crystal and Molecular Structure at 298 and 183 K of Hexakis(pyridine)mercury(II) Trifluoromethanesulfonate, [Hg(NC5H5)6](CF3SO3)2, and Thermal Analyses of Hexapyridine Solvates of Mercury(II)
Akesson, Ralf; Sandstrom, Magnus; Stalhandske, Claes; Persson, Ingmar; Acta Chemica Scandinavica 45 (1991) 165–171; doi:10.3891/acta.chem.scand.45-0165

data_1559448
_publ_section_title
;
 Crystal and Molecular Structure at 298 and 183 K of
 Hexakis(pyridine)mercury(II) Trifluoromethanesulfonate,
 [Hg(NC5H5)6](CF3SO3)2, and Thermal Analyses of Hexapyridine Solvates of
 Mercury(II)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              165
_journal_page_last               171
_journal_paper_doi               10.3891/acta.chem.scand.45-0165
_journal_volume                  45
_journal_year                    1991
_chemical_formula_moiety         'C30 H30 Hg N6, 2(C F3 O3 S)'
_chemical_formula_sum            'C32 H30 F6 Hg N6 O6 S2'
_chemical_formula_weight         973.326
_chemical_name_common
;
Hexakis(pyridine)mercury(II) Trifluoromethanesulfonate, 
[Hg(NC5H5)6](CF3SO3)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                85.14(7)
_cell_angle_beta                 89.32(4)
_cell_angle_gamma                59.90(4)
_cell_formula_units_Z            2
_cell_length_a                   10.799(5)
_cell_length_b                   11.128(8)
_cell_length_c                   17.695(5)
_cell_volume                     1831.9(18)
_diffrn_ambient_temperature      183
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    1.71
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5595
_refine_ls_R_factor_gt           0.030
_refine_ls_wR_factor_gt          0.039
_cod_data_source_file            Acta-Chem-Scand-1991-45-165-2.cif
_cod_data_source_block           2
_cod_database_code               1559448
A Comparison of Three Sets of Diffraction Data for Al2Y4O9: X-Ray Synchrotron Powder Data, X-Ray Single Crystal Data from Ag Kalpha Radiation, and Neutron Single Crystal Data from 1.01 A Neutrons
Christensen, A. Norlund; Hazell, R. G.; Acta Chemica Scandinavica 45 (1991) 226–230; doi:10.3891/acta.chem.scand.45-0226

data_1559450
_publ_section_title
;
 A Comparison of Three Sets of Diffraction Data for Al2Y4O9: X-Ray
 Synchrotron Powder Data, X-Ray Single Crystal Data from Ag Kalpha
 Radiation, and Neutron Single Crystal Data from 1.01 A Neutrons
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              226
_journal_page_last               230
_journal_paper_doi               10.3891/acta.chem.scand.45-0226
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'Al2 O9 Y4'
_chemical_formula_weight         553.581
_chemical_name_common
;
Al2Y4O9
;
_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                 108.58(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.375(1)
_cell_length_b                   10.507(2)
_cell_length_c                   11.113(1)
_cell_volume                     816.3(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.5608
_exptl_absorpt_coefficient_mu    16.1
_exptl_crystal_density_diffrn    4.52
_exptl_crystal_F_000             1016
_refine_ls_number_reflns         1540
_refine_ls_R_factor_gt           0.122
_refine_ls_wR_factor_gt          0.092
_cod_data_source_file            Acta-Chem-Scand-1991-45-226.cif
_cod_data_source_block           1
_cod_depositor_comments
;
No thermal parameters given in the paper?
values all set here arbitrarily at U = 0.02;
There are also neutron and synchrotron very similar
results in this paper - not reported into the COD
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559450
Structural and Magnetic Characterization of Manganese(III) Complexes of 1,4,8,11-Tetraazacyclotetradecane (Cyclam)
Daugherty, Patricia A.; Glerup, Jorgen; Goodson, Patricia A.; Hodgson, Derek J.; Michelsen, Kirsten; Acta Chemica Scandinavica 45 (1991) 244–253; doi:10.3891/acta.chem.scand.45-0244

data_1559452
_publ_section_title
;
 Structural and Magnetic Characterization of Manganese(III) Complexes of
 1,4,8,11-Tetraazacyclotetradecane (Cyclam)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              244
_journal_page_last               253
_journal_paper_doi               10.3891/acta.chem.scand.45-0244
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'C10 H24 Mn N7 O9'
_chemical_formula_weight         441.276
_chemical_name_common
;
[Mn(cyclam)(NO3)2]NO3
;
_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                 106.76(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.977(2)
_cell_length_b                   8.904(2)
_cell_length_c                   15.562(2)
_cell_volume                     1721.8(5)
_diffrn_ambient_temperature      294
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.80
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             960
_refine_ls_goodness_of_fit_ref   0.88
_refine_ls_number_reflns         930
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_gt          0.0470
_cod_data_source_file            Acta-Chem-Scand-1991-45-244-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1721.7(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1559452