Tetrakis(μ-4-methylbenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(isonicotinamide-κ<i>N</i>)copper(II)]
Necefoğlu, Hacali; Çimen, Efdal; Tercan, Barış; Dal, Hakan; Hökelek, Tuncer; Acta Crystallographica Section E 66 (2010) m334–m335; doi:10.1107/S1600536810006513

data_2225410
_publ_section_title
Tetrakis(\m-4-methylbenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(isonicotinamide-\k<i>N</i>)copper(II)]
_journal_coeditor_code           XU2729
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m334
_journal_page_last               m335
_journal_paper_doi               10.1107/S1600536810006513
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu2 (C8 H7 O2)4 (C6 H6 N2 O)2]'
_chemical_formula_moiety         'C44 H40 Cu2 N4 O10'
_chemical_formula_sum            'C44 H40 Cu2 N4 O10'
_chemical_formula_weight         911.88
_chemical_name_systematic
;
Tetrakis(\m-4-methylbenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(isonicotinamide-
\k<i>N</i>)copper(II)]
;
_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                 102.1280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.2305(2)
_cell_length_b                   23.4691(4)
_cell_length_c                   8.00870(10)
_cell_measurement_reflns_used    3119
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.54
_cell_volume                     2063.74(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker Kappa APEXII CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20056
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  0.8618
_exptl_absorpt_correction_T_min  0.7348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.703
_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     281
_refine_ls_number_reflns         5101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0224P)^2^+2.5778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                3629
_reflns_number_total             5101
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2729.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225410
_cod_database_fobs_code          2225410