Nickel Complexes of Bidentate [S2] and [SN] Borato Ligands
Pinghua Ge; Arnold L. Rheingold; Charles G. Riordan; Inorganic Chemistry 41 (2002) 1383–1390; doi:10.1021/ic010966r

data_4317706
_publ_section_title
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 Nickel Complexes of Bidentate [S2] and [SN] Borato Ligands
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1383
_journal_page_last               1390
_journal_paper_doi               10.1021/ic010966r
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C64 H112 B2 Br2 N2 Ni S4'
_chemical_formula_weight         1277.95
_chemical_name_systematic
;
  ?
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_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.2330(4)
_cell_length_b                   10.3879(4)
_cell_length_c                   29.6866(6)
_cell_measurement_temperature    213(2)
_cell_volume                     6856.2(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            39745
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.608
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       plate
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.627
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.083
_refine_ls_goodness_of_fit_obs   1.057
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         15697
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_restrained_S_obs      1.057
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_obs          0.0580
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+15.9339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1893
_refine_ls_wR_factor_obs         0.1538
_reflns_number_observed          10984
_reflns_number_total             15697
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010966r_1.cif
_cod_data_source_block           cgr42
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+15.9339P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+15.9339P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4317706