#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002006.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_2002006
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1993
_journal_volume 49
_journal_page_first 383
_journal_page_last 385
loop_
_publ_author_name
'Parvez, M.'
'Fait, J.F.'
'Clark, P.D.'
'Jones, C.G.'
_chemical_formula_moiety 'C24 H24 Cl3 Rh1 S3'
_chemical_formula_sum 'C24 H24 Cl3 Rh1 S3'
_chemical_formula_weight 617.91
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_symmetry_space_group_name_Hall '-P 2ybc'
_cell_length_a 7.947(2)
_cell_length_b 31.447(3)
_cell_length_c 10.2750(10)
_cell_angle_alpha  90
_cell_angle_beta 109.570(10)
_cell_angle_gamma  90
_cell_volume 2419.48
_cell_formula_units_Z 4
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 10
_cell_measurement_theta_max 20
_cell_measurement_temperature 295
_exptl_crystal_description 'Plate'
_exptl_crystal_colour 'Orange--red'
_exptl_crystal_size_max 0.65
_exptl_crystal_size_mid 0.20
_exptl_crystal_size_min 0.14
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.697
_exptl_crystal_density_meas 1.65(4)
_exptl_crystal_density_method 'flotation?'
_exptl_absorpt_coefficient_mu 1.24
_exptl_absorpt_correction_type 'DIFABS (Walker & Stewart, 1983)'
_exptl_absorpt_correction_T_min 0.877
_exptl_absorpt_correction_T_max 1.107
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71069
_diffrn_measurement_device 'Enraf-Nonius CAD-4'
_diffrn_measurement_method 'Variable speed \w/2\q'
_diffrn_reflns_number 7764
_diffrn_reflns_av_R_equivalents 0.014
_diffrn_reflns_theta_max 30
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 44
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_limit_l_max 13
_diffrn_standards_number 3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 60
_diffrn_standards_decay_% 0
_reflns_number_total 7029
_reflns_number_observed 4625
_reflns_observed_criterion I>3\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.046
_refine_ls_wR_factor_obs 0.030
_refine_ls_goodness_of_fit_obs 2.377
_refine_ls_number_reflns 4625
_refine_ls_number_parameters 280
_refine_ls_hydrogen_treatment 'noref'
_refine_ls_weighting_scheme '1/\s(F)'
_refine_ls_shift/esd_max 0.08
_refine_diff_density_max 0.7
_refine_diff_density_min -1.1
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_atom_type_scat_source
;
International Tables for X-ray Crystallography (1974, Vol. IV, Table 2.2B)
;
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Rh .73128(5) .148580(10)
   .43449(3) .0338(2)
Cl(1) .4809(2) .17200(10)
.48860(10)
 .0429(7)
Cl(2) .5560(2) .13150(10)
.20570(10)
 .0434(6)
Cl(3) .9880(2) .12580(10)
.39290(10)
 .0465(7)
S(1) .8891(2) .17380(10)
   .65490(10)
.0360(6)
S(2) .7634(2) .21300(10)
   .32930(10)
.0324(6)
S(3) .7033(2) .07930(10)
   .51500(10)
.0459(7)
C(1) .8855(7) .13640(10)
   .7848(4) .039(2)
C(2) 1.0496(7) .1181(2) .8478(5) .048(3)
C(3) 1.0685(9) .0910(2) .9591(6) .070(4)
C(4) .9238(10) .0840(2) 1.0022(6) .073(4)
C(5) .7622(9) .1020(2) .9358(6) .062(4)
C(6) .7410(7) .1283(2) .8249(5) .049(3)
C(7) 1.1893(7) .1297(2) .7872(5) .060(3)
C(8) 1.1307(6) .1692(2) .7041(5) .049(3)
C(9) .9350(5) .24530(10)
   .4400(4) .031(2)
C(10) .8694(6) .27630(10)
.5066(4) .031(2)
C(11) .9856(6) .30500(10)
.5932(4) .038(3)
C(12) 1.1645(7) .3025(2) .6080(5) .047(3)
C(13) 1.2248(6) .2721(2) .5394(5) .053(3)
C(14) 1.1113(6) .2425(2) .4534(5) .041(3)
C(15) .6709(6) .27370(10)
.4760(4) .034(2)
C(16) .5962(6) .25170(10)
.3363(4) .038(2)
C(17) .6769(8) .0427(2) .3801(5) .052(3)
C(18) .5076(9) .0317(2) .3119(6) .060(3)
C(19) .4642(10) .0032(2) .2060(6) .079(4)
C(20) .5995(13) -.0147(2) .1712(7) .099(5)
C(21) .7739(11) -.0046(2) .2420(8) .095(5)
C(22) .8125(8) .0253(2) .3474(6) .067(4)
C(23) .3736(8) .0536(2) .3624(7) .075(4)
C(24) .4713(9) .0689(2) .5053(7) .080(4)
H(31) 1.1797 .0775 1.0050 .0633
H(41) .9371 .0661 1.0796 .0633
H(51) .6637 .0964 .9664 .0633
H(61) .6277 .1407 .7768 .0633
H(71) 1.2994 .1347 .8588 .0633
H(72) 1.2032 .1074 .7295 .0633
H(81) 1.1635 .1677 .6234 .0633
H(82) 1.1856 .1932 .7574 .0633
H(111) .9437 .3259 .6418 .0633
H(121) 1.2466 .3221 .6665 .0633
H(131) 1.3485 .2712 .5507 .0633
H(141) 1.1544 .2213 .4064 .0633
H(151) .6449 .2576 .5451 .0633
H(152) .6214 .3014 .4717 .0633
H(161) .5765 .2719 .2639 .0633
H(162) .4872 .2378 .3286 .0633
H(191) .3427 -.0041 .1577 .0633
H(201) .5717 -.0345 .0971 .0633
H(211) .8671 -.0178 .2182 .0633
H(221) .9328 .0332 .3958 .0633
H(231) .3217 .0768 .3040 .0633
H(232) .2826 .0341 .3637 .0633
H(241) .4686 .0479 .5707 .0633
H(242) .4180 .0943 .5227 .0633