<i>ortho</i>-Cycloboronation of a Thiobenzoate Cluster: [(PPh~3~)(PhCṟidge{OS)_{2}NiB}{12.5mm}~10~H~10~].0.5C~6~H~14~
Chun-Hua Hu; Jian-Min Dou; Hai-Jun Yao; Wen Li; Ruo-Shui Jin; Pei-Ju Zheng; Acta Crystallographica Section C 53 (1997) 695–697; doi:10.1107/S0108270197002254

data_2006174
_publ_section_title
;
 <i>ortho</i>-Cycloboronation of a Thiobenzoate Cluster:
 [(PPh~3~)(PhCr&#x0331;idge{OS)_{2}NiB}{12.5mm}~10~H~10~].0.5C~6~H~14~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              695
_journal_page_last               697
_journal_paper_doi               10.1107/S0108270197002254
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C33 H35 B10 Ni O2 P S , 0.5C6 H14'
_chemical_formula_sum            'C36 H42 B10 Ni O2 P S2'
_chemical_formula_weight         756.59
_chemical_name_systematic
;
 {2,7-\m-thiobenzoate}-{3,7-\m-thiobenzoate}-7-(triphenyl-phosphine)-nido-
 7-nickelaundecaborane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 91.28(2)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   11.043(5)
_cell_length_b                   15.524(3)
_cell_length_c                   23.016(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      12.8
_cell_measurement_theta_min      10.4
_cell_volume                     3945(2)
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7413
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       prism
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.629
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.986
_refine_ls_goodness_of_fit_obs   0.936
_refine_ls_hydrogen_treatment
'H atoms were isotropically refined as riding atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_restrained_S_obs      0.936
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_obs          .0428
_refine_ls_shift/esd_max         -0.018
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0963P)^2^+5.395P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1578
_refine_ls_wR_factor_obs         .1253
_reflns_number_observed          4959
_reflns_number_total             6933
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1447.cif
_cod_data_source_block           ni1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0963P)^2^+5.395P] 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^)+(0.0963P)^2^+5.395P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C33 H35 B10 Ni O2 P S2, 0.5(C6 H14)'
_cod_database_code               2006174