Bis(3-chlorobenzoato-κ^2^<i>O</i>,<i>O</i>')bis(nicotinamide-κ<i>N</i>)copper(II)
Bozkurt, Nihat; Dilek, Nefise; Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer; Acta Crystallographica Section E 69 (2013) m356–m357; doi:10.1107/S1600536813014694

data_2238235
_publ_section_title
;
 Bis(3-chlorobenzoato-\k^2^<i>O</i>,<i>O</i>')bis(nicotinamide-\k<i>N</i>)copper(II)
;
_journal_coeditor_code           RK2404
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m356
_journal_page_last               m357
_journal_paper_doi               10.1107/S1600536813014694
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (C7 H4 Cl O2)2 (C6 H6 N2 O)2]'
_chemical_formula_moiety         'C26 H20 Cl2 Cu N4 O6'
_chemical_formula_sum            'C26 H20 Cl2 Cu N4 O6'
_chemical_formula_weight         618.91
_chemical_name_systematic
Bis(3-chlorobenzoato-\k^2^<i>O</i>,<i>O</i>')bis(nicotinamide-\k<i>N</i>)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           SHELXL97
_cell_angle_alpha                61.598(2)
_cell_angle_beta                 87.386(3)
_cell_angle_gamma                77.115(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6614(2)
_cell_length_b                   12.5429(3)
_cell_length_c                   12.8728(3)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.17
_cell_volume                     1334.30(6)
_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</i> for Windows (Farrugia, 2012)'
_computing_publication_material
'<i>WinGX</i> (Farrugia, 2012) and <i>PLATON</i> (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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19053
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2012)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5434
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0431P)^2^+0.6228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                4970
_reflns_number_total             5434
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2404.cif
_cod_data_source_block           I
_cod_database_code               2238235
_cod_database_fobs_code          2238235