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_4327463
_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_moiety         'C51 H56 B1 N7 Ni2 O S3'
_chemical_formula_sum            'C51 H56 B N7 Ni2 O S3'
_chemical_formula_weight         1007.44
_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                 91.901(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0522(8)
_cell_length_b                   19.691(3)
_cell_length_c                   25.117(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.566
_cell_measurement_theta_min      11.338
_cell_volume                     4968.9(13)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8914
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.8375
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       plate
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0612
_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^)+(0.0584P)^2^+3.3440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                5139
_reflns_number_total             8707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0343142Bsi20030904_035218_2.cif
_cod_data_source_block           compound4
_cod_original_cell_volume        4969.0(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C51 H56 B1 N7 Ni2 O S3'
_cod_database_code               4327463