Di-μ-bromo-3:3'κ^4^<i>Br</i>-bis[μ-(2-phenyl-3-phenylamino-3-sulfido-2-azoniaprop-2-en-1-yl-3κ<i>S</i>:8κ<i>C</i>^1^)-1,2-dicarba-3-rhoda-<i>closo</i>-dodecaborane], a Novel Dimeric Metallacarborane Containing a Rh~2~Br~2~ Bridging Section and the {‒SC(NHPh)‒N(Ph)CH~2~‒} Ligand
Ferguson, G.; Spalding, T. R.; McEneaney, P. A.; Acta Crystallographica Section C 51 (1995) 1501–1503; doi:10.1107/S0108270195002101

data_2003745
_publ_section_title
;Di-\m-bromo-3:3'\k^4^<i>Br</i>-bis[\m-(2-phenyl-3-phenylamino-3-sulfido-2-azoniaprop-2-en-1-yl-3\k<i>S</i>:8\k<i>C</i>^1^)-1,2-dicarba-3-rhoda-<i>closo</i>-dodecaborane],
 a Novel Dimeric Metallacarborane Containing a Rh~2~Br~2~ Bridging Section and
 the {--SC(NHPh)--N(Ph)CH~2~--} Ligand
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1501
_journal_page_last               1503
_journal_paper_doi               10.1107/S0108270195002101
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C32 H46 B18 Br2 N4 Rh2 S2 '
_chemical_formula_sum            'C32 H46 B18 Br2 N4 Rh2 S2'
_chemical_formula_weight         1111.05
_chemical_name_systematic
;
Di-\m-bromo-3:3'\k^4^Br-bis[\m-(2-phenyl-3-phenylamino-3-sulfido-2-azonia
prop-2-en-1-yl-3\kS:8\kC^1^)-1,2-dicarba-3-rhodadodecaborane].
;
_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                78.330(14)
_cell_angle_beta                 86.203(14)
_cell_angle_gamma                87.326(8)
_cell_formula_units_Z            1
_cell_length_a                   8.2971(11)
_cell_length_b                   10.0909(13)
_cell_length_c                   13.863(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      18.0
_cell_volume                     1133.5(4)
_computing_cell_refinement       'SET4, CELDIM (Enraf-Nonius, 19XX)'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
;ORTEPII (Johnson, 1976) as implemented in PLATON (Spek, 1994a) and NRCVAX94
and PLUTON (Spek, 1994b)
;
_computing_publication_material  'NRCVAX94 and WordPerfect'
_computing_structure_refinement  NRCVAX94
_computing_structure_solution
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4905
_diffrn_reflns_theta_max         26.88
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        'none, variation 1.0'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.58
_exptl_absorpt_correction_T_max  0.9963
_exptl_absorpt_correction_T_min  0.7775
_exptl_absorpt_correction_type   'empirical, \y-scans at 4\% steps'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       plate
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.97
_refine_ls_hydrogen_treatment
;H atoms included as riding atoms, C---H and B---H in C~2~H~11~B~9~ 1.04\%A;
other C---H, N---H 0.95\%A
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3318
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.038
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          3318
_reflns_number_total             4905
_reflns_observed_criterion       'Inet > 3.0\s(Inet)'
_cod_data_source_file            ab1253.cif
_cod_data_source_block           9422trs7
_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 'w = 1/[\s^2^(F) + 0.0005F^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) +
0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C32 H46 B18 Br2 N4 Rh2 S2 '
_cod_database_code               2003745