A Cycloboronated Nickelaundecaborane: [(PhCOS)~2~NiB~10~H~8~(PPh~3~)]
Dou, Jian-Min; Hu, Chun-Hua; Yao, Hai-Jun; Li, Wen; Jin, Ruo-Shui; Zheng, Pei-Ju; Acta Crystallographica Section C 53 (1997) 693–695; doi:10.1107/S0108270197002242

data_2006173
_publ_section_title
;
 A Cycloboronated Nickelaundecaborane: [(PhCOS)~2~NiB~10~H~8~(PPh~3~)]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              693
_journal_page_last               695
_journal_paper_doi               10.1107/S0108270197002242
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C32 H33 B10 Ni O2 P S2'
_chemical_formula_sum            'C32 H33 B10 Ni O2 P S2'
_chemical_formula_weight         711.48
_chemical_name_systematic
;
 {7,8-\m-thiobenzate}-{7,11-\m-thiobenzate}-10-(triphenylphosphine)-
 nido-7-nickelaundecaborane
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 91.54(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.959(3)
_cell_length_b                   14.696(4)
_cell_length_c                   20.203(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      14.3
_cell_measurement_theta_min      10.1
_cell_volume                     3549.4(15)
_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  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_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  0.0135
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5997
_diffrn_reflns_theta_max         24
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.042
_refine_ls_hydrogen_treatment
'H atoms were isotropically refined as riding atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         5562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.042
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_obs          .0321
_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^)+(0.0569P)^2^+1.6054P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1060
_refine_ls_wR_factor_obs         .0857
_reflns_number_observed          3932
_reflns_number_total             5562
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1444.cif
_cod_data_source_block           ni2
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0569P)^2^+1.6054P] 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^)+(0.0569P)^2^+1.6054P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3549.3(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006173
_cod_database_fobs_code          2006173