A three-ring <i>exo</i>-polyhedral-cyclized nickelaundecaborane cluster: [(CH~3~COS)~3~NiB~10~H~7~(PPh~3~)]
Dou, Jian-Min; Hu,Chun-Hua; Yao, Hai-Jun; Jin, Ruo-Shui; Zheng, Pei-Ju; Acta Crystallographica Section C 55 (1999) 1226–1228; doi:10.1107/S0108270199004667

data_2008764
_publ_section_title
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 A three-ring <i>exo</i>-polyhedral-cyclized nickelaundecaborane
 cluster: [(CH~3~COS)~3~NiB~10~H~7~(PPh~3~)]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1226
_journal_page_last               1228
_journal_paper_doi               10.1107/S0108270199004667
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ni (C24 H31 B10 O3 P S3)]'
_chemical_formula_moiety         'C24 H31 B10 Ni O3 P S3'
_chemical_formula_sum            'C24 H31 B10 Ni O3 P S3'
_chemical_formula_weight         661.45
_chemical_name_systematic
; 3,7:7,8:7,11-tri(\m-thiobenzoate-S:O)-10-(triphenylphosphine-P)-8,9-
\mH-7-nickela-nido-undecaborane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                114.31(2)
_cell_angle_beta                 109.41(2)
_cell_angle_gamma                94.62(2)
_cell_formula_units_Z            2
_cell_length_a                   11.957(3)
_cell_length_b                   12.966(3)
_cell_length_c                   13.041(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      10.0
_cell_volume                     1681.3(8)
_computing_cell_refinement       'CAD-4 Manual'
_computing_data_collection       'CAD-4 Manual (Enraf-Nonius, 1988)'
_computing_data_reduction        'SDP-Plus (Frenz, 1985)'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Huttner, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.017
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6229
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.707
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.088
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0847P)^2^+1.5226P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.149
_reflns_number_gt                3932
_reflns_number_total             5915
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf1304.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0847P)^2^+1.5226P] 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^)+(0.0847P)^2^+1.5226P] 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_original_cell_volume        1681.3(7)
_cod_database_code               2008764