X-ray and DFT-calculated structures of bis[<i>N</i>-(quinolin-8-yl)benzamidato-κ^2^<i>N</i>,<i>N</i>']copper(II)
Chatturgoon, Teshica; Akerman, Matthew P.; Acta Crystallographica Section C 72 (2016) 234–238; doi:10.1107/S2053229616003120

data_2020425
_publ_section_title
;
 X-ray and DFT-calculated structures of
 bis[<i>N</i>-(quinolin-8-yl)benzamidato-\k^2^<i>N</i>,<i>N</i>']copper(II)
;
_journal_coeditor_code           SK3616
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              234
_journal_page_last               238
_journal_paper_doi               10.1107/S2053229616003120
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cu (C16 H11 N2 O)2]'
_chemical_formula_moiety         'C32 H22 Cu N4 O2'
_chemical_formula_sum            'C32 H22 Cu N4 O2'
_chemical_formula_weight         558.07
_chemical_name_systematic
;
Bis[<i>N</i>-(quinolin-8-yl)benzamidato-\k^2^<i>N</i>,<i>N</i>']copper(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                79.948(2)
_cell_angle_beta                 69.724(2)
_cell_angle_gamma                66.911(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7987(4)
_cell_length_b                   10.3849(5)
_cell_length_c                   13.9923(6)
_cell_measurement_reflns_used    4843
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      1.6
_cell_volume                     1227.39(10)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2012)
;
_computing_molecular_graphics
;
WinGX (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18601
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.095
_diffrn_reflns_theta_min         1.553
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       needle
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.659
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+2.9106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                4482
_reflns_number_total             4843
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3616sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020425.cif.'
_cod_database_code               2020425
_cod_database_fobs_code          2020425
_shelx_estimated_absorpt_t_min   0.713
_shelx_estimated_absorpt_t_max   0.973
_shelx_hkl_checksum              48580
_shelx_res_checksum              30959