Synthesis and structure of mono-, di- and tri-nuclear copper(II) benzoate complexes with a tridentate N2O donor Schiff base ligand
Pallab Bhowmik; Shouvik Chattopadhyay; Ashutosh Ghosh; Inorganica Chimica Acta 396 (2013) 66–71; doi:10.1016/j.ica.2012.10.003

data_1512973
_publ_section_title
;
 Synthesis and structure of mono-, di- and tri-nuclear copper(II) benzoate
 complexes with a tridentate N2O donor Schiff base ligand
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              66
_journal_page_last               71
_journal_paper_doi               10.1016/j.ica.2012.10.003
_journal_volume                  396
_journal_year                    2013
_chemical_formula_sum            'C31 H39 Cl Cu2 N4 O8'
_chemical_formula_weight         758.19
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.580(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.452(2)
_cell_length_b                   17.648(3)
_cell_length_c                   7.4210(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1669.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1012
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8174
_diffrn_reflns_theta_full        23.43
_diffrn_reflns_theta_max         23.43
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.408
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2450
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0993
_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^)+(0.1702P)^2^+15.7159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2918
_refine_ls_wR_factor_ref         0.3028
_reflns_number_gt                2107
_reflns_number_total             2450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-396-66-71-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      C2
_cod_database_code               1512973