Mononuclear Ni(III) Complexes [NiIII(L)(P(C6H3-3-SiMe3-2-S)3)]0/1-(L = Thiolate, Selenolate, CH2CN, Cl, PPh3): Relevance to the Nickel Site of [NiFe] Hydrogenases
Lee, Chien-Ming; Chuang, Ya-Lan; Chiang, Chao-Yi; Lee, Gene-Hsiang; Liaw, Wen-Feng; Inorganic Chemistry 45 (2006) 10895–10904; doi:10.1021/ic061399g

data_4333090
_publ_section_title
;
 Mononuclear Ni(III) Complexes [NiIII(L)(P(C6H3-3-SiMe3-2-S)3)]0/1-(L =
 Thiolate, Selenolate, CH2CN, Cl, PPh3):&#x00A0; Relevance to the Nickel
 Site of [NiFe] Hydrogenases
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10895
_journal_page_last               10904
_journal_paper_doi               10.1021/ic061399g
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C64 H68 Cl3 N Ni P3 S3 Si3'
_chemical_formula_weight         1289.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.7330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1257(7)
_cell_length_b                   27.4393(13)
_cell_length_c                   17.0504(8)
_cell_measurement_temperature    100(2)
_cell_volume                     6493.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45491
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.9594
_exptl_absorpt_correction_T_min  0.8321
_exptl_absorpt_correction_type   'Empirical Used SADABS'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2692
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         14898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                11150
_reflns_number_total             14898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061399gsup2.cif
_cod_data_source_block           jl38m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4333090