<i>trans</i>-Dichloridobis[(6-nicotinoyl-2-pyridyl-κ<i>N</i>^6^)(3-pyridyl-κ<i>N</i>)methanone]copper(II)
Qiang, Hong; Zhang, Fan; Acta Crystallographica Section E 67 (2011) m758–; doi:10.1107/S1600536811017685

data_2230556
_publ_section_title
;
 <i>trans</i>-Dichloridobis[(6-nicotinoyl-2-pyridyl-\k<i>N</i>^6^)(3-pyridyl-\k<i>N</i>)methanone]copper(II)
;
_journal_coeditor_code           ZQ2102
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m758
_journal_paper_doi               10.1107/S1600536811017685
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu Cl2 (C17 H11 N3 O2)2]'
_chemical_formula_moiety         'C34 H22 Cl2 Cu N6 O4'
_chemical_formula_sum            'C34 H22 Cl2 Cu N6 O4'
_chemical_formula_weight         713.02
_chemical_name_systematic
;<i>trans</i>-Dichloridobis[(6-nicotinoyl-2-pyridyl-\k<i>N</i>^6^)(3-pyridyl-
\k<i>N</i>)methanone]copper(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 121.522(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.728(3)
_cell_length_b                   11.8971(18)
_cell_length_c                   16.695(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3170.9(9)
_computing_cell_refinement       '<i>APEX2</i> and <i>SAINT</i> (Bruker 2007)'
_computing_data_collection       '<i>APEX2</i> (Bruker 2007)'
_computing_data_reduction        '<i>SAINT</i> (Bruker 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
'<i>SHELXTL</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11215
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2007)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.208
_refine_ls_extinction_coef       0.00079(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0423P)^2^+2.1803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                3361
_reflns_number_total             3937
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2102.cif
_cod_data_source_block           I
_cod_original_cell_volume        3170.9(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2230556
_cod_database_fobs_code          2230556