Variable Dimensionality from Mononuclear and Trinuclear to One and Two Dimensions: A Series of Copper(II) Compounds with 4,4'-Dipyridine Dioxide
Bao-Qing Ma; Hao-Ling Sun; Song Gao; Guang-Xian Xu; Inorganic Chemistry 40 (2001) 6247–6253; doi:10.1021/ic0104712

data_4320570
_publ_section_title
;
 Variable Dimensionality from Mononuclear and Trinuclear to One and Two
 Dimensions: A Series of Copper(II) Compounds with 4,4'-Dipyridine Dioxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6247
_journal_page_last               6253
_journal_paper_doi               10.1021/ic0104712
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C100 H104 Cl6 Cu3 N20 O56'
_chemical_formula_weight         2885.35
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.4527(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.3842(8)
_cell_length_b                   16.5424(4)
_cell_length_c                   20.9112(8)
_cell_measurement_temperature    293(2)
_cell_volume                     5958.6(4)
_computing_molecular_graphics    'Siemens SHELXTL (1990)'
_computing_publication_material  'Siemens SHELXL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.71
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       CCD
_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  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35373
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   SORTAV
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2962
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     968
_refine_ls_number_reflns         10407
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1414P)^2^+2.7609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.2340
_reflns_number_gt                6284
_reflns_number_total             10407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0104712_3.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4320570