A (phenyldithiocarbamato)rhodatelluraborane compound: [2-{η^2^-S~2~CN(H)Ph}-2-(PPh~3~)-<i>closo</i>-2,1-RhTeB~10~H~10~]
Ferguson, George; O'Connell, Donnacha; Spalding, Trevor R.; Acta Crystallographica Section C 50 (1994) 1432–1434; doi:10.1107/S0108270194003768

data_2010009
_publ_section_title
;
 A (phenyldithiocarbamato)rhodatelluraborane compound:
 [2-{\h^2^-S~2~CN(H)Ph}-2-(PPh~3~)-<i>closo</i>-2,1-RhTeB~10~H~10~]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1432
_journal_page_last               1434
_journal_paper_doi               10.1107/S0108270194003768
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C25 H31 B10 N P Rh S2 Te '
_chemical_formula_sum            'C25 H31 B10 N P Rh S2 Te'
_chemical_formula_weight         779.22
_chemical_name_systematic
;
2-(Phenyl isothiocyanato-S,N)-2-(triphenylphosphine)-1-tellura-2-rhoda-
closo-dodecaborane(12)
;
_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                89.322(6)
_cell_angle_beta                 69.114(7)
_cell_angle_gamma                81.043(7)
_cell_formula_units_Z            2
_cell_length_a                   11.2314(10)
_cell_length_b                   11.2743(9)
_cell_length_c                   13.5928(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      20.00
_cell_volume                     1586.7(2)
_computing_cell_refinement       'Enraf-Nonius CELDIM'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94, and WordPerfect'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'Heavy-atom method with NRCVAX'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       '\q/2\q scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6927
_diffrn_reflns_theta_max         26.94
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        2.9
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.63
_exptl_absorpt_correction_T_max  0.7387
_exptl_absorpt_correction_T_min  0.6240
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       needle
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       154.E2(6)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.09
_refine_ls_hydrogen_treatment
'H atoms treated using a riding model with C-H, N-H 0.95, B-H 1.04-1.09 \%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6126
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_obs          0.0176
_refine_ls_shift/esd_max         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_all         0.0364
_refine_ls_wR_factor_obs         0.0347
_reflns_number_observed          6126
_reflns_number_total             6927
_reflns_observed_criterion       Inet>3.0\s(Inet)
_cod_data_source_file            ab1173.cif
_cod_data_source_block           93-58trs
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_formula_sum        'C25 H31 B10 N P Rh S2 Te '
_cod_database_code               2010009