Tetrakis(μ-benzoato-κ^2^<i>O</i>:<i>O</i>)bis{[4-(dimethylamino)pyridine-κ<i>N</i>^1^]copper(II)}
Bora, Sanchay Jyoti; Sarmah, Purabi; Phukan, Prodeep; Das, Birinchi K.; Acta Crystallographica Section C 63 (2007) m392–m394; doi:10.1107/S0108270107034944

data_2016166
_publ_section_title
Tetrakis(\m-benzoato-\k^2^<i>O</i>:<i>O</i>)bis{[4-(dimethylamino)pyridine-\k<i>N</i>^1^]copper(II)}
_journal_coeditor_code           SK3150
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m392
_journal_page_last               m394
_journal_paper_doi               10.1107/S0108270107034944
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (C7 H5 O2)4 (C7 H10 N2)2]'
_chemical_formula_moiety         'C42 H40 Cu2 N4 O8'
_chemical_formula_sum            'C42 H40 Cu2 N4 O8'
_chemical_formula_weight         855.86
_chemical_name_systematic
;
Tetrakis(\m-benzoato-\k^2^O:O)bis{[4-(dimethylamino)pyridine-\kN^1^]copper(II)}
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.01400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4339(3)
_cell_length_b                   11.1284(3)
_cell_length_c                   17.1616(5)
_cell_measurement_reflns_used    9336
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.18
_cell_volume                     1981.71(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19035
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_T_max  0.7890
_exptl_absorpt_correction_T_min  0.7066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0371P)^2^+0.7331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                3511
_reflns_number_total             4112
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3150.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016166
_cod_database_fobs_code          2016166