#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002006.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2002006
loop_
_publ_author_name
'Parvez, M.'
'Fait, J. F.'
'Clark, P. D.'
'Jones, C. G.'
_publ_section_title
mer-Trichlorotris(2,3-dihydrobenzo[b]thiophene-S)rhodium(III)
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              383
_journal_page_last               385
_journal_paper_doi               10.1107/S0108270192009545
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C24 H24 Cl3 Rh1 S3'
_chemical_formula_sum            'C24 H24 Cl3 Rh S3'
_chemical_formula_weight         617.91
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
;
International Tables for X-ray Crystallography (1974, Vol. IV, Table 2.2B)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.947(2)
_cell_length_b                   31.447(3)
_cell_length_c                   10.2750(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     2419.5(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'Variable speed ω/2θ'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7764
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.24
_exptl_absorpt_correction_T_max  1.107
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   'DIFABS (Walker & Stewart, 1983)'
_exptl_crystal_colour            Orange--red
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_meas      1.65(4)
_exptl_crystal_density_method    flotation?
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.7
_refine_diff_density_min         -1.1
_refine_ls_goodness_of_fit_obs   2.377
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4625
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.08
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.030
_reflns_number_observed          4625
_reflns_number_total             7029
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br1009.cif
_cod_data_source_block           br1009_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s(F)' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/\s(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2419.48
_cod_original_formula_sum        'C24 H24 Cl3 Rh1 S3'
_cod_database_code               2002006
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
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S(1) Rh S(2) 92.72(4) yes
S(1) Rh S(3) 93.25(4) yes
S(1) Rh Cl(1) 83.47(5) yes
S(1) Rh Cl(2) 172.96(5) yes
S(1) Rh Cl(3) 93.65(5) yes
S(2) Rh S(3) 172.55(5) yes
S(2) Rh Cl(1) 93.97(5) yes
S(2) Rh Cl(2) 81.80(4) yes
Cl(3) Rh S(2) 86.81(5) yes
Cl(3) Rh S(3) 88.36(5) yes
Cl(1) Rh S(3) 91.14(5) yes
Cl(2) Rh S(3) 92.57(4) yes
Cl(1) Rh Cl(2) 92.46(5) yes
Cl(1) Rh Cl(3) 177.05(4) yes
Cl(2) Rh Cl(3) 90.47(5) yes
C(1) S(1) C(8) 91.1(2) yes
C(1) S(1) Rh 111.30(10) yes
C(8) S(1) Rh 114.6(2) yes
C(9) S(2) C(16) 90.4(2) yes
C(9) S(2) Rh 112.20(10) yes
C(16) S(2) Rh 111.4(2) yes
C(17) S(3) C(24) 89.4(3) yes
C(17) S(3) Rh 109.1(2) yes
C(24) S(3) Rh 110.7(2) yes
C(6) C(1) C(2) 122.8(5) yes
C(6) C(1) S(1) 124.9(4) yes
C(2) C(1) S(1) 112.2(4) yes
C(1) C(2) C(3) 117.9(6) yes
C(1) C(2) C(7) 115.1(4) yes
C(3) C(2) C(7) 127.0(5) yes
C(4) C(3) C(2) 119.2(5) yes
C(5) C(4) C(3) 121.3(6) yes
C(4) C(5) C(6) 120.1(7) yes
C(1) C(6) C(5) 118.7(5) yes
C(2) C(7) C(8) 108.0(4) yes
C(7) C(8) S(1) 108.8(4) yes
C(14) C(9) C(10) 122.6(4) yes
C(14) C(9) S(2) 124.8(4) yes
C(10) C(9) S(2) 112.5(3) yes
C(11) C(10) C(9) 119.7(4) yes
C(11) C(10) C(15) 126.8(4) yes
C(9) C(10) C(15) 113.5(4) yes
C(10) C(11) C(12) 118.4(5) yes
C(13) C(12) C(11) 120.6(4) yes
C(12) C(13) C(14) 122.2(5) yes
C(9) C(14) C(13) 116.5(5) yes
C(18) C(17) C(22) 120.8(5) yes
C(18) C(17) S(3) 114.5(5) yes
C(22) C(17) S(3) 124.6(4) yes
C(17) C(18) C(19) 122.0(7) yes
C(17) C(18) C(23) 114.0(5) yes
C(19) C(18) C(23) 124.0(6) yes
C(18) C(19) C(20) 118.0(6) yes
C(19) C(20) C(21) 120.8(7) yes
C(20) C(21) C(22) 119.4(8) yes
C(17) C(22) C(21) 118.9(6) yes
C(24) C(23) C(18) 107.1(5) yes
C(23) C(24) S(3) 106.9(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Rh S(1) 2.3300(10) yes
Rh S(2) 2.3510(10) yes
Rh S(3) 2.3690(10) yes
Rh Cl(1) 2.356(2) yes
Rh Cl(2) 2.3590(10) yes
Rh Cl(3) 2.333(2) yes
S(1) C(1) 1.787(5) yes
S(1) C(8) 1.820(5) yes
S(2) C(9) 1.773(4) yes
S(2) C(16) 1.821(5) yes
S(3) C(17) 1.759(5) yes
S(3) C(24) 1.842(7) yes
C(1) C(6) 1.367(8) yes
C(1) C(2) 1.373(7) yes
C(2) C(3) 1.393(8) yes
C(2) C(7) 1.489(9) yes
C(3) C(4) 1.382(11) yes
C(4) C(5) 1.360(9) yes
C(5) C(6) 1.372(8) yes
C(7) C(8) 1.491(7) yes
C(9) C(14) 1.364(7) yes
C(9) C(10) 1.390(7) yes
C(10) C(11) 1.380(6) yes
C(10) C(15) 1.504(6) yes
C(11) C(12) 1.381(7) yes
C(12) C(13) 1.366(8) yes
C(13) C(14) 1.388(7) yes
C(15) C(16) 1.523(6) yes
C(17) C(18) 1.338(8) yes
C(17) C(22) 1.348(9) yes
C(18) C(19) 1.362(8) yes
C(18) C(23) 1.498(10) yes
C(19) C(20) 1.363(13) yes
C(20) C(21) 1.370(12) yes
C(21) C(22) 1.388(9) yes
C(23) C(24) 1.493(9) yes
