#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003745.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003745
_publ_section_title
;
Di-\m-bromo-3:3'\k^4^Br-bis[\m-(2-phenyl-3-phenylamino-3-sulfido-2-azoniaprop-
2-en-1-yl-3\kS:8\kC^1^)-1,2-dicarba-3-rhoda-closo-dodecaborane], a Novel
Dimeric Metallacarborane Containing a Rh~2~Br~2~ Bridging Section and the
{-SC(NHPh)-N(Ph)CH~2~-} Ligand
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1501
_journal_page_last               1503
_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
_symmetry_cell_setting           triclinic
_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_molecular_graphics
;ORTEPII (Johnson, 1976) as implemented in PLATON (Spek, 1994a) and NRCVAX94
and PLUTON (Spek, 1994b)
;
_computing_structure_solution
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       '\q/2\q scans'
_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_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_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.056
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   ?
_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_number_parameters     271
_refine_ls_number_reflns         3318
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 1/[\s^2^(F) + 0.0005F^2^]'
_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)'
_[local]_cod_chemical_formula_sum_orig 'C32 H46 B18 Br2 N4 Rh2 S2 '
_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 
;
_cod_database_code               2003745
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Rh3 0.03331(17) -0.0005(1) -0.0052(1) 0.03315(16) -0.0032(1) 0.02154(15)
Br1 0.0359(2) 0.00290(19) -0.00703(17) 0.0556(3) -0.00742(18) 0.0303(2)
C1 0.044(2) -0.0049(18) -0.0057(18) 0.041(2) -0.0066(17) 0.038(2)
C2 0.054(3) 0.0047(18) -0.0060(18) 0.032(2) -0.0044(16) 0.034(2)
B4 0.040(3) -0.001(2) -0.0034(19) 0.045(3) -0.0045(19) 0.031(2)
B5 0.058(3) -0.015(2) -0.004(2) 0.046(3) 0.002(2) 0.038(3)
B6 0.062(3) -0.008(2) -0.012(3) 0.037(3) 0.002(2) 0.047(3)
B7 0.042(3) 0.005(2) -0.0102(19) 0.040(2) -0.0041(18) 0.030(2)
B8 0.034(2) 0.0017(19) -0.0051(17) 0.042(2) -0.0023(17) 0.024(2)
B9 0.052(3) -0.004(2) -0.002(2) 0.047(3) -0.0020(19) 0.026(2)
B10 0.065(4) -0.009(3) -0.005(2) 0.048(3) 0.006(2) 0.034(3)
B11 0.051(3) 0.003(2) -0.008(2) 0.041(3) -0.000(2) 0.044(3)
B12 0.052(3) -0.001(2) -0.012(2) 0.044(3) 0.0026(19) 0.028(2)
S1 0.0462(6) -0.0034(4) -0.0118(4) 0.0367(5) -0.0007(4) 0.0296(5)
N1 0.053(2) -0.0233(17) -0.0070(16) 0.053(2) -0.0045(16) 0.0333(18)
N2 0.0385(18) -0.0045(14) -0.0064(14) 0.0380(17) -0.0081(13) 0.0301(16)
C11 0.039(2) -0.0101(18) -0.0042(17) 0.046(2) -0.0032(18) 0.035(2)
C12 0.054(3) 0.002(2) -0.002(2) 0.049(3) -0.007(2) 0.054(3)
C13 0.075(4) -0.012(3) -0.014(3) 0.060(3) 0.013(2) 0.050(3)
C14 0.060(3) -0.022(3) 0.000(2) 0.081(4) -0.007(2) 0.039(2)
C15 0.048(3) -0.014(3) 0.011(3) 0.079(4) -0.032(3) 0.068(3)
C16 0.049(3) -0.003(2) -0.001(2) 0.046(3) -0.004(2) 0.053(3)
C17 0.043(2) 0.0007(16) -0.0054(17) 0.0301(19) -0.0078(15) 0.032(2)
C21 0.042(2) -0.0034(17) -0.0091(17) 0.039(2) -0.0049(16) 0.0288(19)
C22 0.054(3) 0.013(2) -0.017(3) 0.072(3) -0.038(3) 0.066(3)
C23 0.056(3) 0.020(3) -0.032(3) 0.081(4) -0.032(3) 0.084(4)
C24 0.065(3) -0.011(3) -0.029(2) 0.064(3) -0.008(2) 0.053(3)
C25 0.068(3) -0.005(2) -0.018(2) 0.045(2) -0.015(2) 0.044(2)
C26 0.053(3) 0.0052(18) -0.015(2) 0.036(2) -0.0086(18) 0.043(2)
C27 0.038(2) -0.0026(17) -0.0009(16) 0.046(2) -0.0079(16) 0.0267(19)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Rh3 0.50939(4) 0.48183(3) 0.64116(2) 0.02951(15)
Br1 0.28825(5) 0.53550(4) 0.51413(3) 0.0407(2)
C1 0.3989(5) 0.2914(4) 0.7058(3) 0.041(2)
C2 0.5914(5) 0.2765(4) 0.6981(3) 0.040(2)
B4 0.3332(6) 0.4306(5) 0.7597(3) 0.039(3)
B5 0.3262(7) 0.2547(5) 0.8229(4) 0.049(3)
B6 0.4875(7) 0.1580(5) 0.7828(4) 0.050(3)
B7 0.6852(6) 0.4009(4) 0.7464(3) 0.037(2)
B8 0.5169(5) 0.4982(4) 0.7939(3) 0.034(2)
B9 0.4010(6) 0.3762(5) 0.8820(3) 0.042(3)
B10 0.4978(7) 0.2132(5) 0.8942(4) 0.051(3)
B11 0.6685(6) 0.2264(5) 0.8099(4) 0.046(3)
B12 0.6164(6) 0.3589(5) 0.8738(3) 0.042(2)
S1 0.53903(13) 0.71674(10) 0.59497(7) 0.0378(5)
N1 0.7936(4) 0.8468(3) 0.6252(2) 0.0462(19)
N2 0.6713(4) 0.7190(3) 0.7657(2) 0.0351(16)
C11 0.8294(5) 0.8826(4) 0.5209(3) 0.041(2)
C12 0.7724(6) 1.0041(4) 0.4691(3) 0.053(3)
C13 0.8127(7) 1.0394(5) 0.3686(4) 0.064(3)
C14 0.9049(6) 0.9553(6) 0.3218(3) 0.060(3)
C15 0.9613(6) 0.8330(6) 0.3735(4) 0.063(3)
C16 0.9242(5) 0.7967(4) 0.4742(3) 0.050(3)
C17 0.6792(5) 0.7613(4) 0.6682(3) 0.035(2)
C21 0.7989(5) 0.7458(4) 0.8248(3) 0.037(2)
C22 0.9359(6) 0.6646(5) 0.8340(4) 0.061(3)
C23 1.0523(6) 0.6862(6) 0.8943(4) 0.071(3)
C24 1.0321(6) 0.7909(5) 0.9449(4) 0.060(3)
C25 0.8954(6) 0.8720(4) 0.9352(3) 0.051(3)
C26 0.7776(5) 0.8500(4) 0.8749(3) 0.043(2)
C27 0.5310(5) 0.6450(4) 0.8165(3) 0.037(2)
H1n 0.855 0.887 0.667 0.0565
H12p 0.707 1.063 0.502 0.0624
H13 0.775 1.124 0.332 0.0716
H14 0.931 0.981 0.253 0.0700
H15 1.026 0.774 0.340 0.0750
H16 0.963 0.713 0.511 0.0594
H22 0.950 0.593 0.799 0.0742
H23 1.147 0.629 0.901 0.0835
H24 1.113 0.806 0.987 0.0706
H25 0.881 0.944 0.970 0.0624
H26 0.683 0.907 0.868 0.0538
H27a 0.539 0.636 0.886 0.0468
H27b 0.436 0.697 0.796 0.0468
H1 0.337 0.265 0.650 0.0508
H2 0.643 0.233 0.641 0.0499
H4 0.221 0.481 0.750 0.0486
H5 0.218 0.203 0.837 0.0575
H6 0.474 0.063 0.767 0.0588
H7 0.803 0.431 0.724 0.0472
H9 0.339 0.403 0.943 0.0516
H10 0.484 0.147 0.962 0.0594
H11 0.777 0.171 0.805 0.0554
H12 0.691 0.386 0.924 0.0513
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C ? 'International Tables Vol. IV Table 2.2B' 0.002 0.002
H ? 'International Tables Vol. IV Table 2.2B' 0.000 0.000
B ? 'International Tables Vol. IV Table 2.2B' 0.000 0.001
Br ? 'International Tables Vol. IV Table 2.2B' -0.374 2.456
N ? 'International Tables Vol. IV Table 2.2B' 0.004 0.003
Rh ? 'International Tables Vol. IV Table 2.2B' -1.287 0.919
S ? 'International Tables Vol. IV Table 2.2B' 0.110 0.124