Mixed-Spin Binuclear Nickel(II) Complexes in Unsymmetrical Ligand Environments and Related Mononuclear Compounds: Electronic and Molecular Structures in Solution and in the Solid State
Dipesh Ghosh; Suman Mukhopadhyay; Satyabrata Samanta; Ki-Young Choi; Akira Endo; Muktimoy Chaudhury; Inorganic Chemistry 42 (2003) 7189–7199; doi:10.1021/ic034314+

data_4327462
_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
;
 Mixed-Spin Binuclear Nickel(II) Complexes in Unsymmetrical Ligand
 Environments and Related Mononuclear Compounds: Electronic and Molecular
 Structures in Solution and in the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7189
_journal_page_last               7199
_journal_paper_doi               10.1021/ic034314+
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C18 H25 Cl N6 Ni O4 S2'
_chemical_formula_weight         547.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.324(9)
_cell_angle_beta                 102.031(7)
_cell_angle_gamma                98.174(11)
_cell_formula_units_Z            2
_cell_length_a                   8.6381(10)
_cell_length_b                   9.6750(12)
_cell_length_c                   15.0295(14)
_cell_measurement_reflns_used    93
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.59
_cell_measurement_theta_min      2.20
_cell_volume                     1151.7(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w 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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5538
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.25
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  0.9035
_exptl_absorpt_correction_T_min  0.6663
_exptl_absorpt_correction_type   SHELXA
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       irregular_plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.85
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0059(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5196
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+0.5842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                4192
_reflns_number_total             5196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0343142Bsi20030904_035218_1.cif
_cod_data_source_block           compound1
_cod_database_code               4327462