Tetrakis(μ-3-chlorobenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)copper(II)]
Bozkurt, Nihat; Tunç, Tuncay; Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer; Acta Crystallographica Section E 69 (2013) m431–m432; doi:10.1107/S1600536813017881

data_2238451
_publ_section_title
;
 Tetrakis(\m-3-chlorobenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(<i>N</i>,<i>N</i>-diethylnicotinamide-\k<i>N</i>^1^)copper(II)]
;
_journal_coeditor_code           XU5716
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m431
_journal_page_last               m432
_journal_paper_doi               10.1107/S1600536813017881
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu2 (C7 H4 Cl O2)4 (C10 H14 N2 O)2]'
_chemical_formula_moiety         'C48 H44 Cl4 Cu2 N4 O10'
_chemical_formula_sum            'C48 H44 Cl4 Cu2 N4 O10'
_chemical_formula_weight         1105.75
_chemical_name_systematic
Tetrakis(\m-3-chlorobenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(<i>N</i>,<i>N</i>-diethylnicotinamide-\k<i>N</i>^1^)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                 99.647(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6077(4)
_cell_length_b                   16.7569(5)
_cell_length_c                   12.1402(4)
_cell_measurement_reflns_used    9380
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.87
_cell_measurement_theta_min      2.47
_cell_volume                     2528.54(14)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2012)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2012)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2012)'
_computing_molecular_graphics    '<i>ORTEP-3 for Windows</i> (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART BREEZE CCD'
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0104
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            78293
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_T_max  0.7244
_exptl_absorpt_correction_T_min  0.7105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2012)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.445
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5166
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+1.3010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                4702
_reflns_number_total             5166
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5716.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238451
_cod_database_fobs_code          2238451