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_4327418
_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_moiety         'C47 H51 B Cu2 N8 O S2'
_chemical_formula_sum            'C47 H51 B Cu2 N8 O S2'
_chemical_formula_weight         945.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.191(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.988(3)
_cell_length_b                   24.976(6)
_cell_length_c                   9.6202(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.734
_cell_measurement_theta_min      11.296
_cell_volume                     4561.3(14)
_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, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.454
_diffrn_measured_fraction_theta_max 0.454
_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  0.0042
_diffrn_reflns_av_sigmaI/netI    0.1005
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3650
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        -5
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.8433
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       'rectangular rod'
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         3645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0686P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                2059
_reflns_number_total             3645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0494492Bsi20040429_091240_2.cif
_cod_data_source_block           Compound1
_cod_original_cell_volume        4561.4(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4327418