Mononuclear and binuclear Cu(II) complexes of some tridentate aroyl hydrazones. X-ray crystal structures of a mononuclear and a binuclear complex
Satyajit Mondal; Sumita Naskar; Ayan Kumar Dey; Ekkehard Sinn; Carla Eribal; Steven R. Herron; Shyamal Kumar Chattopadhyay; Inorganica Chimica Acta 398 (2013) 98–105; doi:

data_1516824
_publ_section_title
;
 Mononuclear and binuclear Cu(II) complexes of some tridentate aroyl
 hydrazones. X-ray crystal structures of a mononuclear and a binuclear
 complex
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              98
_journal_page_last               105
_journal_volume                  398
_journal_year                    2013
_chemical_formula_sum            'C26 H20 Cu N6 O4'
_chemical_formula_weight         544.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A b a 2'
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.57600(10)
_cell_length_b                   17.82970(10)
_cell_length_c                   10.76320(10)
_cell_measurement_reflns_used    126
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      23.6175
_cell_measurement_theta_min      2.7549
_cell_volume                     2413.39(3)
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            41115
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.9311
_exptl_absorpt_correction_T_min  0.7658
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.336
_exptl_crystal_size_min          0.149
_refine_diff_density_max         1.455
_refine_diff_density_min         -0.584
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.045(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2564
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                2501
_reflns_number_total             2564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-398-98-105-1.cif
_cod_data_source_block           I
_cod_database_code               1516824