Synthesis, Structure, Magnetism, and Spectroscopic Properties of Heterobinuclear Copper(II)-Zinc(II) Complexes and Their Copper(II)-Copper(II) Analogues in Asymmetric Ligand Environments
Dipesh Ghosh; Nabanita Kundu; Goutam Maity; Ki-Young Choi; Andrea Caneschi; Akira Endo; Muktimoy Chaudhury; Inorganic Chemistry 43 (2004) 6015–6023; doi:10.1021/ic049449+

data_4327417
_publ_contact_author_address
; Department of Inorganic Chemistry
  Indian Association for the Cultivation of Science
  Kolkata 700 032
  India
;
_publ_contact_author_email       icmc@mahendra.iacs.res.in
_publ_contact_author_name        'Dr Muktimoy Chaudhury'
_publ_section_title
;
 Synthesis, Structure, Magnetism, and Spectroscopic Properties of
 Heterobinuclear Copper(II)-Zinc(II) Complexes and Their
 Copper(II)-Copper(II) Analogues in Asymmetric Ligand Environments
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6015
_journal_page_last               6023
_journal_paper_doi               10.1021/ic049449+
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C23 H30 Cl Cu N9 O5 S2 Zn'
_chemical_formula_weight         741.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 107.276(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1979(11)
_cell_length_b                   18.7033(12)
_cell_length_c                   14.1060(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.91
_cell_measurement_theta_min      10.17
_cell_volume                     3073.0(5)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5667
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.745
_exptl_absorpt_correction_T_max  0.5912
_exptl_absorpt_correction_T_min  0.4805
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was   3
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0876P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                3502
_reflns_number_total             5400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0494492Bsi20040429_091240_1.cif
_cod_data_source_block           Compound4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4327417