#------------------------------------------------------------------------------
#$Date: 2018-01-31 13:43:35 +0100 (Wed 31 de Jan de 2018) $
#$Revision: 205962 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/98/2009874.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_2009874
loop_
_publ_author_name
'Boyd, S.E.'
'Field, L.D.'
'Hambley, T.W.'
_publ_section_title
;
 Di-\m-bromo-tetrabromotetrakis(trimethylphosphine)dirhodium(III)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1019
_journal_page_last               1020
_journal_paper_doi               10.1107/S010827019201271X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H36 Br6 P4 Rh2'
_chemical_formula_weight         989.58
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2bc 2ac'
_space_group_name_H-M_alt        'P c a b'
_atom_type_scat_source
; IntTabIV for Br and Rh and from SHELX76 (Sheldrick, 1976)
for all others
;
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.971(2)
_cell_length_b                   15.562(2)
_cell_length_c                   16.459(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2810.1(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       \w-0.67\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2811
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.730
_exptl_absorpt_correction_T_max  0.410
_exptl_absorpt_correction_T_min  0.313
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.339
_exptl_crystal_description       prism
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.5677
_refine_diff_density_min         -1.7200
_refine_ls_goodness_of_fit_obs   1.48
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1351
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 2.20/[\s^2^(F~o~) + 0.00074F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          1351
_reflns_number_total             2024
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            hu1014.cif
_cod_data_source_block           hu1014_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 2.20/[\s^2^(F~o~) +
0.00074F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 2.20/[\s^2^(F~o~) + 0.00074F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2810.0(11)
_cod_database_code               2009874
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y+1/2,z+1/2
3 x+1/2,-y,-z+1/2
4 -x+1/2,y+1/2,-z
5 -x,-y,-z
6 x,y+1/2,-z+1/2
7 -x+1/2,y,z+1/2
8 x+1/2,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Rh(1) -.14220(10) -.04750(10) .44390(10)
Br(1) -.0116(2) .09190(10) .44470(10)
Br(2) -.2772(2) .0137(2) .54790(10)
Br(3) -.0083(2) -.1126(2) .34080(10)
P(1) -.2531(4) -.1694(3) .4588(3)
C(1) -.4157(17) -.1602(14) .4585(12)
C(2) -.225(2) -.2157(16) .5558(12)
C(3) -.2203(16) -.2565(11) .3878(13)
P(2) -.2574(4) .0000(3) .3383(3)
C(4) -.3955(17) .0541(12) .3680(13)
C(5) -.1782(18) .0797(12) .2760(12)
C(6) -.310(2) -.0800(14) .2638(10)
H(1A) -.441(2) -.1340(10) .4070(10)
H(1B) -.440(2) -.1230(10) .5030(10)
H(1C) -.451(2) -.2160(10) .4650(10)
H(2A) -.137(2) -.223(2) .5630(10)
H(2B) -.265(2) -.270(2) .5600(10)
H(2C) -.255(2) -.177(2) .5980(10)
H(3A) -.233(2) -.2360(10) .3330(10)
H(3B) -.273(2) -.3040(10) .3990(10)
H(3C) -.135(2) -.2740(10) .3940(10)
H(4A) -.443(2) .0160(10) .4020(10)
H(4B) -.441(2) .0700(10) .3200(10)
H(4C) -.374(2) .1060(10) .3980(10)
H(5A) -.101(2) .0560(10) .2570(10)
H(5B) -.161(2) .1310(10) .3080(10)
H(5C) -.228(2) .0950(10) .2300(10)
H(6A) -.240(2) -.1120(10) .2440(10)
H(6B) -.348(2) -.0500(10) .2190(10)
H(6C) -.367(2) -.1180(10) .2890(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Br(2) Rh(1) Br(1) 90.20(10)
Br(3) Rh(1) Br(2) 178.60(10)
P(1) Rh(1) Br(2) 85.70(10)
P(2) Rh(1) Br(1) 92.20(10)
P(2) Rh(1) Br(3) 86.50(10)
C(1) P(1) Rh(1) 117.9(7)
C(2) P(1) C(1) 102.0(10)
C(3) P(1) C(1) 104.7(9)
C(4) P(2) Rh(1) 114.4(7)
C(5) P(2) Rh(1) 103.6(9)
C(6) P(2) C(4) 103.0(10)
Br(3) Rh(1) Br(1) 91.10(10)
P(1) Rh(1) Br(1) 173.40(10)
P(1) Rh(1) Br(3) 92.90(10)
P(2) Rh(1) Br(2) 94.00(10)
P(2) Rh(1) P(1) 93.3(2)
C(2) P(1) Rh(1) 110.1(8)
C(3) P(1) Rh(1) 116.5(6)
C(3) P(1) C(2) 103.0(10)
C(5) P(2) Rh(1) 112.7(6)
C(6) P(2) Rh(1) 117.6(6)
C(6) P(2) C(5) 103.0(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Br(1) Rh(1) 2.601(2)
Br(3) Rh(1) 2.462(2)
P(2) Rh(1) 2.273(5)
C(2) P(1) 1.779(18)
C(4) P(2) 1.801(19)
C(6) P(2) 1.841(19)
Br(2) Rh(1) 2.456(2)
P(1) Rh(1) 2.266(5)
C(1) P(1) 1.790(19)
C(3) P(1) 1.825(18)
C(5) P(2) 1.829(18)
