(Benzoato-κ^2^<i>O</i>,<i>O</i>')(quinoline-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)(quinoline-2-carboxylic acid-κ^2^<i>N</i>,<i>O</i>)copper(II)
Martins, Nuno D.; Ramos Silva, Manuela; Silva, Joana A.; Matos Beja, Ana; Sobral, Abilio J. F.N.; Acta Crystallographica Section E 64 (2008) m829–m830; doi:10.1107/S1600536808014268

data_2218328
_publ_section_title
;(Benzoato-\k^2^<i>O</i>,<i>O</i>')(quinoline-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)(quinoline-2-carboxylic
 acid-\k^2^<i>N</i>,<i>O</i>)copper(II)
;
_journal_coeditor_code           BT2705
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m829
_journal_page_last               m830
_journal_paper_doi               10.1107/S1600536808014268
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C10 H6 N O2) (C7 H5 O2) (C10 H7 N O2)]'
_chemical_formula_moiety         'C27 H18 Cu N2 O6'
_chemical_formula_sum            'C27 H18 Cu N2 O6'
_chemical_formula_weight         529.97
_chemical_name_systematic
;
(Benzoato-\k^2^O,O')(quinoline-2-carboxylato-\k^2^N,O)(quinoline-2-carboxylic
acid-\k^2^N,O)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                 118.7880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1140(9)
_cell_length_b                   11.4665(5)
_cell_length_c                   12.1885(8)
_cell_measurement_reflns_used    4050
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7853
_cell_measurement_theta_min      3.2429
_cell_volume                     2341.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_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            27106
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+2.1952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                2536
_reflns_number_total             2928
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2705.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218328
_cod_database_fobs_code          2218328