9-(Triphenylphosphine-<i>P</i>)-<i>arachno</i>-6-thiadecaborane(11) Trichloromethane (1/1)
Cooke, Paul A.; Holub, Josef; Kennedy, John D.; S̆tíbr, Bohumil; Thornton-Pett, Mark; Acta Crystallographica Section C 54 (1998) 121–123; doi:10.1107/S0108270197012389

data_2006900
_publ_section_title
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 9-(Triphenylphosphine-<i>P</i>)-<i>arachno</i>-6-thiadecaborane(11)
 Trichloromethane (1/1)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              121
_journal_page_last               123
_journal_paper_doi               10.1107/S0108270197012389
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C18 H26 B9 P S, C H Cl3'
_chemical_formula_sum            'C19 H27 B9 Cl3 P S'
_chemical_formula_weight         522.08
_chemical_name_systematic
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 9-(triphenylphosphine)-arachno-6-thiadecaborane(11)
;
_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                90.00
_cell_angle_beta                 90.641(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1590(12)
_cell_length_b                   25.112(2)
_cell_length_c                   9.6630(9)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      39.7
_cell_measurement_theta_min      35.3
_cell_volume                     2707.6(4)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'ORTEPIII (Farrugia, 1997)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Stoe STADI4 4-circle diffractometer'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4341
_diffrn_reflns_theta_max         64.75
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.383
_exptl_absorpt_correction_T_max  0.251
_exptl_absorpt_correction_T_min  0.199
_exptl_absorpt_correction_type   \y-scans
_exptl_absorpt_process_details   '(North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.006
_refine_ls_goodness_of_fit_obs   1.056
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      0.994
_refine_ls_restrained_S_obs      1.038
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_obs          .0547
_refine_ls_shift/esd_max         -0.021
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0580P)^2^+3.8423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1456
_refine_ls_wR_factor_obs         .1291
_reflns_number_observed          3131
_reflns_number_total             4256
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1503.cif
_cod_data_source_block           pac2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0580P)^2^+3.8423P] 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^)+(0.0580P)^2^+3.8423P] 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        2707.7(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006900