#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002088.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_2002088
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 141
_journal_page_last 142
_publ_section_title
;
Structure of Tetrakis(dimethylphenylphosphine)-rhodium(I) Chloride
;
loop_
_publ_author_name
'Joseph H. Reibenspies'
'Donald J. Darensbourg'
_chemical_name_systematic
;
tetrakis(dimethylphenylphosphine)-rhodium(I) chloride
;
_chemical_formula_sum 'C32 H44 Cl1 P4 Rh1 '
_chemical_formula_weight 691.0
_symmetry_cell_setting Orthorhombic
_symmetry_space_group_name_H-M 'C 2 2 21'
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2+x,1/2+y,+z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
-x,+y,1/2-z
1/2-x,1/2+y,1/2-z
+x,-y,-z
1/2+x,1/2-y,-z
_cell_length_a 14.754(3)
_cell_length_b 14.805(5)
_cell_length_c 15.277(4)
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_cell_volume 3337(2)
_cell_formula_units_z 4.0
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 16.99
_cell_measurement_theta_max 28.58
_cell_measurement_temperature 197
_exptl_crystal_description 'plate'
_exptl_crystal_colour 'orange'
_exptl_crystal_size_max '0.40'
_exptl_crystal_size_mid '0.18'
_exptl_crystal_size_min '0.02'
_exptl_crystal_density_diffrn 1.375
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 1432
_exptl_absorpt_coefficient_mu 0.792
_exptl_absorpt_correction_type 'Semi-empirical '
_exptl_absorpt_correction_T_min 0.9159
_exptl_absorpt_correction_T_max 0.9645
_diffrn_ambient_temperature 296
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_source 'X-ray tube'
_diffrn_radiation_monochromator 'graphite'
_diffrn_measurement_device 'Siemens R3m/V diffractometer'
_diffrn_measurement_method '\w'
_diffrn_reflns_number 1670
_diffrn_reflns_av_R_equivalents 0.018
_diffrn_reflns_av_sigmaI/netI 0.043
_diffrn_reflns_theta_min 2.00
_diffrn_reflns_theta_max 25.00
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_h_max 0
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_k_max 0
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_limit_l_max 0
_diffrn_standards_number 3
_diffrn_standards_interval_time 97.00
_diffrn_standards_decay_% '1'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 0 -2
0 2 0
2 0 0
_reflns_number_total 1662
_reflns_number_observed 1662
_reflns_observed_criterion 'none'
_refine_ls_structure_factor_coef ' F'
_refine_ls_matrix_type 'full'
_refine_ls_R_factor_all 0.0501
_refine_ls_R_factor_obs 0.0501
_refine_ls_wR_factor_all 0.0512
_refine_ls_wR_factor_obs 0.0512
_refine_ls_goodness_of_fit_all 1.0197
_refine_ls_goodness_of_fit_obs 1.0197
_refine_ls_number_reflns 1662
_refine_ls_number_parameters 174
_refine_ls_number_restraints 0
_refine_ls_number_constraints 22
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F)+0.00100F^2^]^2^
;
_refine_ls_shift/esd_max 0.0104
_refine_ls_shift/esd_mean 0.0004
_refine_diff_density_max 0.6100
_refine_diff_density_min -1.0120
_refine_ls_extinction_method 'Lorentzian isotropic (Larson, 1967)'
_refine_ls_extinction_coef 0.00034(6)
_refine_ls_abs_structure_rogers 1.4(2)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.002 0.002 International_Tables_Vol_IV_Table_2.2B
H 0.000 0.000 International_Tables_Vol_IV_Table_2.2B
P 0.090 0.095 International_Tables_Vol_IV_Table_2.2B
CL 0.132 0.159 International_Tables_Vol_IV_Table_2.2B
RH -1.287 0.919 International_Tables_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
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
Rh(1) -0.07610(10)
 0 0 0.02240(10)
   Uani ? ? S
Cl(1) 0 -0.0110(2) -0.25 0.03520(10)
   Uani ? ? S
P(1) -0.18470(10)
0.08790(10)
  -0.06720(10)
 0.02750(10)
   Uani ? ? .
P(2) 0.03060(10)
   0.11350(10)
 -0.0025(2) 0.02760(10)
  Uani ? ? .
C(1) -0.1467(5) 0.1577(4) -0.1589(5) 0.0325(2) Uani ? ? .
C(2) -0.2569(4) 0.1684(4) -0.0093(7) 0.0359(2) Uani ? ? .
C(3) -0.3593(5) 0.0213(5) -0.1152(5) 0.0330(2) Uani ? ? .
C(4) -0.4151(5) -0.0371(6) -0.1635(5) 0.0413(2) Uani ? ? .
C(5) -0.3797(5) -0.0988(5) -0.2200(5) 0.0386(2) Uani ? ? .
C(6) -0.2858(5) -0.1030(5) -0.2309(5) 0.0382(2) Uani ? ? .
C(7) -0.2291(5) -0.0441(5) -0.1850(5) 0.0368(2) Uani ? ? .
C(8) -0.2647(4) 0.0161(5) -0.1258(5) 0.0309(2) Uani ? ? .
C(9) 0.0905(6) 0.1500(5) -0.1009(5) 0.0387(3) Uani ? ? .
C(10) 0.1254(5) 0.0983(5) 0.0733(5) 0.0376(2) Uani ? ? .
C(11) -0.0290(5) 0.2972(4) -0.0064(8) 0.0455(3) Uani ? ? .
C(12) -0.0730(7) 0.3707(5) 0.0277(7) 0.0623(4) Uani ? ? .
C(13) -0.1062(6) 0.3689(5) 0.1130(7) 0.0547(3) Uani ? ? .
C(14) -0.0934(6) 0.2919(5) 0.1625(6) 0.0522(3) Uani ? ? .
C(15) -0.0514(5) 0.2158(6) 0.1272(5) 0.0420(3) Uani ? ? .
C(16) -0.0184(5) 0.2176(4) 0.0420(5) 0.0301(2) Uani ? ? .
H(1A) -0.1975 0.1910 -0.1814 0.0800 Uiso calc C(1) RT
H(1B) -0.1225 0.1198 -0.2042 0.0800 Uiso calc C(1) RT
H(1C) -0.1008 0.1990 -0.1395 0.0800 Uiso calc C(1) RT
H(2A) -0.2970 0.1973 -0.0501 0.0800 Uiso calc C(2) RT
H(2B) -0.2194 0.2131 0.0184 0.0800 Uiso calc C(2) RT
H(2C) -0.2918 0.1374 0.0344 0.0800 Uiso calc C(2) RT
H(3A) -0.3851 0.0633 -0.0743 0.0800 Uiso calc C(3) RT
H(4A) -0.4797 -0.0324 -0.1578 0.0800 Uiso calc C(4) RT
H(5A) -0.4191 -0.1392 -0.2512 0.0800 Uiso calc C(5) RT
H(6A) -0.2607 -0.1465 -0.2707 0.0800 Uiso calc C(6) RT
H(7A) -0.1648 -0.0455 -0.1942 0.0800 Uiso calc C(7) RT
H(9A) 0.1313 0.1983 -0.0863 0.0800 Uiso calc C(9) RT
H(9B) 0.0482 0.1705 -0.1443 0.0800 Uiso calc C(9) RT
H(9C) 0.1244 0.0999 -0.1236 0.0800 Uiso calc C(9) RT
H(10A) 0.1663 0.1484 0.0681 0.0800 Uiso calc C(10) RT
H(10B) 0.1566 0.0434 0.0589 0.0800 Uiso calc C(10) RT
H(10C) 0.1032 0.0949 0.1323 0.0800 Uiso calc C(10) RT
H(11A) -0.0073 0.2992 -0.0657 0.0800 Uiso calc C(11) RT
H(12A) -0.0804 0.4253 -0.0054 0.0800 Uiso calc C(12) RT
H(13A) -0.1375 0.4198 0.1376 0.0800 Uiso calc C(13) RT
H(14A) -0.1140 0.2900 0.2221 0.0800 Uiso calc C(14) RT
H(15A) -0.0448 0.1622 0.1620 0.0800 Uiso calc C(15) RT