LMucko/crystallography-open-database huggingface dataset:
Bond-valence approach to the copper-copper and copper-nitrogen bonding in binuclear copper(II) complexes: Structure of tetrakis(2-iodobenzoato)bis(caffeine)dicopper(II) at 210 K
Fedor Valach; Miroslav Tokarčík; Thierry Maris; David J. Watkin; Keith Prout; Journal of Organometallic Chemistry 622 (2001) 166–171; doi:10.1016/S0022-328X(00)00888-3

data_4025917
_publ_section_title
;
 Bond-valence approach to the copper-copper and copper-nitrogen bonding in
 binuclear copper(II) complexes: Structure of
 tetrakis(2-iodobenzoato)bis(caffeine)dicopper(II) at 210 K
;
_journal_name_full               'Journal of Organometallic Chemistry'
_journal_page_first              166
_journal_page_last               171
_journal_paper_doi               10.1016/S0022-328X(00)00888-3
_journal_volume                  622
_journal_year                    2001
_chemical_formula_moiety         'C44 H36 Cu2 I4 N8 O12'
_chemical_formula_sum            'C45 H36 I4 N8 O12 U2'
_chemical_formula_weight         1503
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 116.394(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6090(4)
_cell_length_b                   13.5900(2)
_cell_length_c                   14.5370(4)
_cell_measurement_temperature    210
_cell_volume                     2408.30(11)
_diffrn_ambient_temperature      210
_diffrn_measurement_device       'Enraf-Nonius DIP2020'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           'MO KA'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20059
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         0
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.0735
_exptl_crystal_description       block
_exptl_crystal_F_000             721
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.37
_refine_diff_density_min         -1.17
_refine_ls_extinction_coef       3(5)
_refine_ls_extinction_method     'larson 1970'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4921
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_ref         0.0389
_reflns_number_gt                4921
_reflns_number_total             4972
_reflns_threshold_expression     >3.00(i)
_cod_data_source_file            deposit.CIF
_cod_data_source_block           FOB210K
_cod_original_cell_volume        2408.3(1)
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C44 H36 N8 O12 CU2 I4'
_cod_database_code               4025917
Structures and thermal behavior in the series of two-dimensional molecular composites NH~3~-(CH~2~)~4~-NH~3~ MCl~4~ related to the nature of the metal M. Part 1 : Crystal structure and phase transition in the case M=Cu and Pd.
Thierry Maris; Georges Bravic; Nguyen Ba Chan; Jean-Michel Leger; Jean-Claude Bissey; Antoine Villesuzanne; Ridha Zouari; Abdelaziz Daoud; J. Phys. Chem. Solids 57 (1996) 1963–1975; doi:10.1016/S0022-3697(96)00045-5

data_1501622
_publ_section_title
;
 Structures and thermal behavior in the series of two-dimensional
 molecular composites NH~3~-(CH~2~)~4~-NH~3~ MCl~4~ related to the nature
 of the metal M. Part 1 : Crystal structure and phase transition in the
 case M=Cu and Pd.
;
_journal_name_full               'J. Phys. Chem. Solids'
_journal_page_first              1963
_journal_page_last               1975
_journal_paper_doi               10.1016/S0022-3697(96)00045-5
_journal_volume                  57
_journal_year                    1996
_chemical_formula_moiety         'C4 H14 N2, Cl4 Pd'
_chemical_formula_sum            'C4 H14 Cl4 N2 Pd'
_chemical_formula_weight         338.37
_space_group_IT_number           14
_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                 103.82(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.087(2)
_cell_length_b                   7.699(2)
_cell_length_c                   7.792(2)
_cell_measurement_temperature    293
_cell_volume                     529.4(2)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  Nonius-CAD4
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.707
_exptl_crystal_F_000             332
_refine_ls_hydrogen_treatment    constr
_refine_ls_R_factor_gt           0.0178
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_gt          0.0220
_cod_data_source_file            deposit.cif
_cod_data_source_block           2C4PdCl4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C4 H14 N2, Cl4 Pd'
_cod_database_code               1501622
Structures and thermal behavior in the series of two-dimensional molecular composites NH~3~-(CH~2~)~4~-NH~3~ MCl~4~ related to the nature of the metal M. Part 1 : Crystal structure and phase transition in the case M=Cu and Pd.
Thierry Maris; Georges Bravic; Nguyen Ba Chan; Jean-Michel Leger; Jean-Claude Bissey; Antoine Villesuzanne; Ridha Zouari; Abdelaziz Daoud; J. Phys. Chem. Solids 57 (1996) 1963–1975; doi:10.1016/S0022-3697(96)00045-5

data_1501623
_publ_section_title
;
 Structures and thermal behavior in the series of two-dimensional
 molecular composites NH~3~-(CH~2~)~4~-NH~3~ MCl~4~ related to the nature
 of the metal M. Part 1 : Crystal structure and phase transition in the
 case M=Cu and Pd.
;
_journal_name_full               'J. Phys. Chem. Solids'
_journal_page_first              1963
_journal_page_last               1975
_journal_paper_doi               10.1016/S0022-3697(96)00045-5
_journal_volume                  57
_journal_year                    1996
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C4 H14 N2, Cl4 Cu'
_chemical_formula_sum            'C4 H14 Cl4 Cu N2'
_chemical_formula_weight         295.52
_space_group_IT_number           14
_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                 93.46(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.419(3)
_cell_length_b                   7.442(1)
_cell_length_c                   7.225(5)
_cell_volume                     559.2(4)
_diffrn_measurement_device_type  'Nonous CAD-4'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    2.856
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_F_000             298
_refine_ls_hydrogen_treatment    constr
_refine_ls_R_factor_gt           0.0420
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_gt          0.0812
_cod_data_source_file            deposit.cif
_cod_data_source_block           2C4CuCl4_ht
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C4 H14 N2, Cl4 Cu'
_cod_database_code               1501623
Variable-Temperature Studies of Order/Disorder Transitions in the Thiourea Pyridinium Halide Crystals by XRD and Solid-State 2H NMR
Keith Prout; Stephen J. Heyes; Christopher M. Dobson; Andrew McDaid; Thierry Maris; Matthias Muller; Matthew J. Seaman; Chemistry of Material 12 (2000) 3561–3569; doi:10.1021/cm0001612

data_4000693
_publ_section_title
;
 Variable-Temperature Studies of Order/Disorder Transitions in the
 Thiourea Pyridinium Halide Crystals by XRD and Solid-State 2H NMR
;
_journal_name_full               'Chemistry of Material'
_journal_page_first              3561
_journal_page_last               3569
_journal_paper_doi               10.1021/cm0001612
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'C7 H14 I N5 S2'
_chemical_formula_weight         359.25
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.119(6)
_cell_length_b                   11.230(6)
_cell_length_c                   8.327(6)
_cell_measurement_temperature    295(2)
_cell_volume                     1413.8(14)
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2163
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         2.2
_exptl_absorpt_coefficient_mu    2.54
_exptl_crystal_density_diffrn    1.612
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         717
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0440
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_reflns_number_gt                695
_reflns_number_total             717
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           Iodo_1
_cod_original_cell_volume        1413.81
_cod_original_sg_symbol_H-M      Cmcm
_cod_original_formula_sum        'C7 H14 N5 S2 I'
_cod_database_code               4000693
Variable-Temperature Studies of Order/Disorder Transitions in the Thiourea Pyridinium Halide Crystals by XRD and Solid-State 2H NMR
Keith Prout; Stephen J. Heyes; Christopher M. Dobson; Andrew McDaid; Thierry Maris; Matthias Muller; Matthew J. Seaman; Chemistry of Material 12 (2000) 3561–3569; doi:10.1021/cm0001612

data_4000694
_publ_section_title
;
 Variable-Temperature Studies of Order/Disorder Transitions in the
 Thiourea Pyridinium Halide Crystals by XRD and Solid-State 2H NMR
;
_journal_name_full               'Chemistry of Material'
_journal_page_first              3561
_journal_page_last               3569
_journal_paper_doi               10.1021/cm0001612
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'C7 H14 I N5 S2'
_chemical_formula_weight         359.25
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P -2n 2a'
_symmetry_space_group_name_H-M   'P 21 c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.869
_cell_length_b                   11.312
_cell_length_c                   8.305
_cell_measurement_temperature    110(2)
_cell_volume                     1396.885
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1445
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         2.3
_exptl_absorpt_coefficient_mu    2.57
_exptl_crystal_density_diffrn    1.708
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1445
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0350
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0380
_reflns_number_gt                1274
_reflns_number_total             1445
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           Iodo_2
_cod_original_cell_volume        1396.89
_cod_original_sg_symbol_H-M      P21cn
_cod_database_code               4000694
Variable-Temperature Studies of Order/Disorder Transitions in the Thiourea Pyridinium Halide Crystals by XRD and Solid-State 2H NMR
Keith Prout; Stephen J. Heyes; Christopher M. Dobson; Andrew McDaid; Thierry Maris; Matthias Muller; Matthew J. Seaman; Chemistry of Material 12 (2000) 3561–3569; doi:10.1021/cm0001612

data_4000695
_publ_section_title
;
 Variable-Temperature Studies of Order/Disorder Transitions in the
 Thiourea Pyridinium Halide Crystals by XRD and Solid-State 2H NMR
;
_journal_name_full               'Chemistry of Material'
_journal_page_first              3561
_journal_page_last               3569
_journal_paper_doi               10.1021/cm0001612
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'C7 H14 Cl N5 S2'
_chemical_formula_weight         267.80
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.563(8)
_cell_length_b                   10.561(4)
_cell_length_c                   8.398(2)
_cell_measurement_temperature    265(2)
_cell_volume                     1291.6(9)
_diffrn_ambient_temperature      265(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1478
_diffrn_reflns_theta_max         74.4
_diffrn_reflns_theta_min         5.2
_exptl_absorpt_coefficient_mu    5.49
_exptl_crystal_density_diffrn    1.294
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         733
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0817
_refine_ls_weighting_scheme      calc
_reflns_number_gt                672
_reflns_number_total             733
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           Chloro_1
_cod_original_cell_volume        1291.61
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               4000695
Variable-Temperature Studies of Order/Disorder Transitions in the Thiourea Pyridinium Halide Crystals by XRD and Solid-State 2H NMR
Keith Prout; Stephen J. Heyes; Christopher M. Dobson; Andrew McDaid; Thierry Maris; Matthias Muller; Matthew J. Seaman; Chemistry of Material 12 (2000) 3561–3569; doi:10.1021/cm0001612

data_4000696
_publ_section_title
;
 Variable-Temperature Studies of Order/Disorder Transitions in the
 Thiourea Pyridinium Halide Crystals by XRD and Solid-State 2H NMR
;
_journal_name_full               'Chemistry of Material'
_journal_page_first              3561
_journal_page_last               3569
_journal_paper_doi               10.1021/cm0001612
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'C7 H14 Cl N5 S2'
_chemical_formula_weight         267.80
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.0210(10)
_cell_length_b                   10.4180(10)
_cell_length_c                   8.374(5)
_cell_measurement_temperature    110(2)
_cell_volume                     2531.8(15)
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2062
_diffrn_reflns_theta_max         73.9
_diffrn_reflns_theta_min         3.0
_exptl_absorpt_coefficient_mu    5.61
_exptl_crystal_density_diffrn    1.342
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2062
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0723
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_reflns_number_gt                1861
_reflns_number_total             2062
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           Chloro_2
_cod_original_cell_volume        2531.8(5)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4000696
Variable-Temperature Studies of Order/Disorder Transitions in the Thiourea Pyridinium Halide Crystals by XRD and Solid-State 2H NMR
Keith Prout; Stephen J. Heyes; Christopher M. Dobson; Andrew McDaid; Thierry Maris; Matthias Muller; Matthew J. Seaman; Chemistry of Material 12 (2000) 3561–3569; doi:10.1021/cm0001612

data_4000697
_publ_section_title
;
 Variable-Temperature Studies of Order/Disorder Transitions in the
 Thiourea Pyridinium Halide Crystals by XRD and Solid-State 2H NMR
;
_journal_name_full               'Chemistry of Material'
_journal_page_first              3561
_journal_page_last               3569
_journal_paper_doi               10.1021/cm0001612
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'C7 H14 Br N5 S2'
_chemical_formula_weight         312.25
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.771(7)
_cell_length_b                   10.897(4)
_cell_length_c                   8.368(2)
_cell_measurement_temperature    295(2)
_cell_volume                     1346.9(9)
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            2385
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         1.0
_exptl_absorpt_coefficient_mu    3.34
_exptl_crystal_density_diffrn    1.461
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         853
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0408
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_reflns_number_gt                580
_reflns_number_total             853
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           Bromo_1
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               4000697