Tetrakis(μ-benzoato-κ^2^<i>O</i>:<i>O</i>')bis(4-ethylpyridine-κ<i>N</i>)dicopper(II)
Das, Birinchi K.; Bora, Sanchay J.; Sarmah, Purabi; Acta Crystallographica Section E 63 (2007) m251–m252; doi:10.1107/S160053680605135X

data_2211898
_publ_section_title
Tetrakis(\m-benzoato-\k^2^<i>O</i>:<i>O</i>')bis(4-ethylpyridine-\k<i>N</i>)dicopper(II)
_journal_coeditor_code           NG2147
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m251
_journal_page_last               m252
_journal_paper_doi               10.1107/S160053680605135X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (C7 H5 O2)4 (C7 H9 N1)2]'
_chemical_formula_moiety         'C42 H38 Cu2 N2 O8'
_chemical_formula_sum            'C42 H38 Cu2 N2 O8'
_chemical_formula_weight         825.82
_chemical_name_common
;
Copper(II) benzoate 4-ethylpyridine adduct
;
_chemical_name_systematic
;
Tetrakis(\m-benzoato-\k^2^O:O')bis(4-ethylpyridine-\kN)dicopper(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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.7370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2298(2)
_cell_length_b                   10.9739(2)
_cell_length_c                   17.5785(4)
_cell_measurement_reflns_used    7668
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.19
_cell_volume                     1966.64(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0184
_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       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16781
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  0.7883
_exptl_absorpt_correction_T_min  0.6349
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            'green blue'
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4868
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0848P)^2^+0.8035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                3765
_reflns_number_total             4868
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2147.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211898
_cod_database_fobs_code          2211898