Orientation and Stereodynamic Paths of Planar Monodentate Ligands in Square Planar Nickel N2S Complexes
Roxanne M. Jenkins; Michael L. Singleton; Lauren A. Leamer; Joseph H. Reibenspies; Marcetta Y. Darensbourg; Inorganic Chemistry 49 (2010) 5503–5514; doi:10.1021/ic1002012

data_4315745
_publ_section_title
;
 Orientation and Stereodynamic Paths of Planar Monodentate Ligands in
 Square Planar Nickel N2S Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5503
_journal_page_last               5514
_journal_paper_doi               10.1021/ic1002012
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C27 H50 B2 F8 N6 Ni2 S2'
_chemical_formula_weight         813.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 113.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.647(9)
_cell_length_b                   10.904(3)
_cell_length_c                   28.217(8)
_cell_measurement_temperature    110(2)
_cell_volume                     6966(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1605
_diffrn_reflns_av_sigmaI/netI    0.2104
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22435
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         4.50
_exptl_absorpt_coefficient_mu    3.104
_exptl_absorpt_correction_T_max  0.9696
_exptl_absorpt_correction_T_min  0.7466
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.000033(7)
_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   1.244
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         4965
_refine_ls_number_restraints     382
_refine_ls_restrained_S_all      1.301
_refine_ls_R_factor_all          0.2058
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.140
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1709
_reflns_number_gt                1985
_reflns_number_total             4965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1002012_si_002.cif
_cod_data_source_block           rox4
_cod_database_code               4315745