2-(η^2^-Dithioformato)-2-(triphenylphosphine)-1,7-dicarba-2-rhoda-<i>closo</i>-dodecaborane(12)
Ferguson, G.; Couglan, S.; Spalding, T. R.; Acta Crystallographica Section C 49 (1993) 957–961; doi:10.1107/S010827019201223X

data_2001706
_publ_section_title
2-(\h^2^-Dithioformato)-2-(triphenylphosphine)-1,7-dicarba-2-rhoda-<i>closo</i>-dodecaborane(12)
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              957
_journal_page_last               961
_journal_paper_doi               10.1107/S010827019201223X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C22 H27 B9 P Rh S2'
_chemical_formula_sum            'C22 H27 B9 P Rh S2'
_chemical_formula_weight         586.77
_chemical_name_systematic
;
2-(\h^2^-Dithioformato)-2-(triphenylphosphine)-1,7-dicarba-2-rhoda-closo-
dodecaborane(12)
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 103.710(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   15.352(2)
_cell_length_b                   18.876(4)
_cell_length_c                   18.423(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.59
_cell_measurement_theta_min      10.04
_cell_volume                     5186.6(17)
_computing_cell_refinement       'Enraf-Nonius CAD4 software'
_computing_data_collection       'Enraf-Nonius CAD4 software'
_computing_data_reduction        SDP-Plus
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'SDP-Plus and WordPerfect 5.1'
_computing_structure_refinement  SDP-Plus
_computing_structure_solution    'Patterson heavy atom method'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       '\w/2\q scan b/P/b'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12236
_diffrn_reflns_theta_max         26.92
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  0.7795
_exptl_absorpt_correction_T_min  0.7072
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       plate
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.29
_refine_ls_goodness_of_fit_obs   1.44
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         8400
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          8400
_reflns_number_total             11812
_reflns_observed_criterion       Inet>3.0\s(Inet)
_cod_data_source_file            ab1043.cif
_cod_data_source_block           trs9013
_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 '1/[\s^2^(F)+0.0008F^2^]' 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^(F)+0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5187(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2001706