Synthesis, Crystal Structure and Catalytic studies on Dinuclear Cu(II)-Mesocates
Selvakumar, P M; Nadella, N; Prathap, K J; Kureshy, R I; Suresh, E; Subramanian, P S; Inorganica Chimica Acta 375 (2011) 106–113; doi:10.1016/j.ica.2011.04.033

data_1507782
_publ_section_title
;
 Synthesis, Crystal Structure and Catalytic studies on Dinuclear
 Cu(II)-Mesocates
;
_journal_issue                   1
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              106
_journal_page_last               113
_journal_paper_doi               10.1016/j.ica.2011.04.033
_journal_volume                  375
_journal_year                    2011
_chemical_formula_sum            'C44 H32 Cl4 Cu2 N4 O4'
_chemical_formula_weight         949.62
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.891(12)
_cell_length_b                   13.324(11)
_cell_length_c                   23.68(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4067(6)
_computing_cell_refinement       'BRUKLER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.856
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'BRUKER SMARTAPEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'Omega-PHi Scan'
_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  0.1735
_diffrn_reflns_av_sigmaI/netI    0.1737
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9335
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.358
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.2016
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                1110
_reflns_number_total             2577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pm7dcum.cif
_cod_data_source_block           pm7dcum
_cod_database_code               1507782