Tetra-μ-benzoato-κ^8^<i>O</i>:<i>O</i>'-bis[(2-benzamidopyridine-κ<i>N</i>^1^)copper(II)]
Li-Jun Xiao; Da-Qi Wang; Acta Crystallographica Section E 62 (2006) m1268–m1269; doi:10.1107/S1600536806016783

data_2209274
_publ_section_title
Tetra-\m-benzoato-\k^8^<i>O</i>:<i>O</i>'-bis[(2-benzamidopyridine-\k<i>N</i>^1^)copper(II)]
_journal_coeditor_code           OM2008
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1268
_journal_page_last               m1269
_journal_paper_doi               10.1107/S1600536806016783
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 (C7 H5 O2)4 (C12 H10 N2 O)2]'
_chemical_formula_moiety         'C52 H40 Cu2 N4 O10'
_chemical_formula_sum            'C52 H40 Cu2 N4 O10'
_chemical_formula_weight         1007.96
_chemical_name_systematic
;
Tetra-\m-benzoato-\k^8^O:O'-bis[(2-benzamidopyridine-\kN^1^)copper(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.661(3)
_cell_angle_beta                 94.736(3)
_cell_angle_gamma                92.709(4)
_cell_formula_units_Z            1
_cell_length_a                   10.209(2)
_cell_length_b                   10.730(2)
_cell_length_c                   11.075(2)
_cell_measurement_reflns_used    1239
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.456
_cell_measurement_theta_min      2.623
_cell_volume                     1181.5(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens SMART 1000'
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6272
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.8931
_exptl_absorpt_correction_T_min  0.7877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0463P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                2543
_reflns_number_total             4112
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2008.cif
_cod_data_source_block           I
_cod_database_code               2209274