[Bis(quinolin-2-ylcarbonyl)amido-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']bromido(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)copper(II)
Faizi, Md. Serajul Haque; Sen, Pratik; Acta Crystallographica Section E 70 (2014) m206–m207; doi:10.1107/S1600536814010058

data_2239522
_publ_section_title
;
 [Bis(quinolin-2-ylcarbonyl)amido-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']bromido(<i>N</i>,<i>N</i>-dimethylformamide-\k<i>O</i>)copper(II)
;
_journal_coeditor_code           ZS2296
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m206
_journal_page_last               m207
_journal_paper_doi               10.1107/S1600536814010058
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu Br (C20 H12 N3 O2) (C3 H7 N O)]'
_chemical_formula_moiety         'C23 H19 Br Cu N4 O3'
_chemical_formula_sum            'C23 H19 Br Cu N4 O3'
_chemical_formula_weight         542.87
_chemical_name_systematic
'[Bis(quinolin-2-ylcarbonyl)amido-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']bromido(<i>N</i>,<i>N</i>-dimethylformamide-\k<i>O</i>)copper(II)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 110.2840(10)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   9.2137(6)
_cell_length_b                   23.5220(16)
_cell_length_c                   10.4842(7)
_cell_measurement_reflns_used    7192
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.24
_cell_volume                     2131.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenberg & Putz, 2006)'
_computing_publication_material  'DIAMOND (Brandenberg & Putz, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13799
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.934
_exptl_absorpt_correction_T_max  0.6813
_exptl_absorpt_correction_T_min  0.5915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.450
_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     301
_refine_ls_number_reflns         3753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0432P)^2^+2.2471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                3223
_reflns_number_total             3753
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2296sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2239522
_cod_database_fobs_code          2239522