#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002088.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_2002088
loop_
_publ_author_name
'Reibenspies, J. H.'
'Darensbourg, D. J.'
_publ_contact_author
;
Dr. Joseph H. Reibenspies
Department of Chemistry
Texas A&M University
College Station, Texas 77845
U.S.A.
Prof. Donald J. Darensbourg
Department of Chemistry
Texas A&M University
College Station, Texas 77845
U.S.A.
;
_publ_section_title
;
 Structure of tetrakis(dimethylphenylphosphine)rhodium(I) chloride
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              141
_journal_page_last               142
_journal_paper_doi               10.1107/S0108270192009612
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C32 H44 Cl P4 Rh'
_chemical_formula_weight         691.0
_chemical_name_systematic
;
tetrakis(dimethylphenylphosphine)-rhodium(I) chloride
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4.0
_cell_length_a                   14.754(3)
_cell_length_b                   14.805(5)
_cell_length_c                   15.277(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    197
_cell_measurement_theta_max      28.58
_cell_measurement_theta_min      16.99
_cell_volume                     3337.0(16)
_computing_data_collection       'Siemens P3VAX version 3.4'
_computing_data_reduction        'REFRED (Reibenspies,1992)'
_computing_publication_material  SHELXTL-PLUS
_computing_structure_refinement  SHELXTL-PLUS
_computing_structure_solution    'SHELXTL-PLUS (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1670
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  97.00
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.9645
_exptl_absorpt_correction_T_min  0.9159
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.6100
_refine_diff_density_min         -1.0120
_refine_ls_abs_structure_Rogers  1.4(2)
_refine_ls_extinction_coef       0.00034(6)
_refine_ls_extinction_method     'Lorentzian isotropic (Larson, 1967)'
_refine_ls_goodness_of_fit_all   1.0197
_refine_ls_goodness_of_fit_obs   1.0197
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_obs          0.0501
_refine_ls_shift/esd_max         0.0104
_refine_ls_shift/esd_mean        0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.00100F^2^]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0512
_refine_ls_wR_factor_obs         0.0512
_reflns_number_observed          1662
_reflns_number_total             1662
_reflns_observed_criterion       none
_cod_data_source_file            st1031.cif
_cod_data_source_block           st1031
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Semi-empirical '
changed to 'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_structure_factor_coef' value ' F' changed to 'F'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_structure_factor_coef' value ' F' changed to
'F' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' calc w =
1/[\s^2^(F)+0.00100F^2^]^2^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F)+0.00100F^2^]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3337(2)
_cod_original_formula_sum        'C32 H44 Cl1 P4 Rh1 '
_cod_database_code               2002088
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
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Rh(1) 0.0190(10) 0.0140(10) 0.0340(10) 0.0000 0.0000 0.00090(10)
Cl(1) 0.0310(10) 0.035(2) 0.0400(10) 0.0000 0.00050(10) 0.0000
P(1) 0.0240(10) 0.0200(10) 0.0380(10) 0.00210(10) -0.00260(10) -0.00050(10)
P(2) 0.0270(10) 0.0210(10) 0.0350(10) -0.00500(10) -0.00090(10) 0.00140(10)
C(1) 0.036(4) 0.025(4) 0.036(4) 0.0027(3) -0.0038(4) 0.0029(3)
C(2) 0.035(3) 0.027(3) 0.045(5) 0.0116(3) -0.0066(5) 0.0110(4)
C(3) 0.027(3) 0.033(5) 0.039(4) 0.0046(3) 0.0007(3) -0.0019(3)
C(4) 0.027(4) 0.051(4) 0.045(5) 0.0011(4) -0.0068(4) -0.0044(4)
C(5) 0.026(4) 0.045(4) 0.045(5) 0.0014(4) -0.0079(4) -0.0030(4)
C(6) 0.038(4) 0.036(4) 0.040(5) -0.0007(4) 0.0027(4) -0.0115(4)
C(7) 0.026(4) 0.041(4) 0.044(5) 0.0038(3) -0.0048(4) -0.0087(4)
C(8) 0.024(3) 0.032(5) 0.036(4) 0.0066(3) -0.0039(3) 0.0018(3)
C(9) 0.045(5) 0.031(4) 0.041(4) -0.0115(4) -0.0040(4) 0.0015(3)
C(10) 0.038(4) 0.030(4) 0.045(5) -0.0093(4) -0.0050(4) -0.0006(4)
C(11) 0.058(5) 0.028(3) 0.051(5) -0.0094(3) -0.0127(6) -0.0020(5)
C(12) 0.078(7) 0.022(4) 0.087(9) -0.0009(4) -0.0052(6) 0.0018(4)
C(13) 0.058(6) 0.022(4) 0.085(7) -0.0010(4) -0.0006(5) -0.0120(4)
C(14) 0.052(5) 0.041(5) 0.064(6) -0.0051(4) 0.0110(5) -0.0181(4)
C(15) 0.050(5) 0.034(4) 0.042(5) -0.0024(4) -0.0009(4) -0.0086(4)
C(16) 0.031(4) 0.020(3) 0.039(4) -0.0064(3) -0.0119(3) 0.0006(3)
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
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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 0 -2
0 2 0
2 0 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P(1) Rh(1) P(2) . . . 93.20(10) yes
P(1) Rh(1) P(1) . . 7_555 92.00(10) yes
P(2) Rh(1) P(1) . . 7_555 153.40(10) yes
P(1) Rh(1) P(2) . . 7_555 153.40(10) yes
P(2) Rh(1) P(2) . . 7_555 93.70(10) yes
P(1) Rh(1) P(2) . . 7_555 93.20(10) yes
Rh(1) P(1) C(1) . . . 116.6(2) yes
Rh(1) P(1) C(2) . . . 123.9(3) yes
C(1) P(1) C(2) . . . 100.4(4) yes
Rh(1) P(1) C(8) . . . 109.8(2) yes
C(1) P(1) C(8) . . . 98.7(3) yes
C(2) P(1) C(8) . . . 103.9(3) yes
Rh(1) P(2) C(9) . . . 124.1(3) yes
Rh(1) P(2) C(10) . . . 115.0(2) yes
C(9) P(2) C(10) . . . 100.8(4) yes
Rh(1) P(2) C(16) . . . 109.7(2) yes
C(9) P(2) C(16) . . . 104.3(3) yes
C(10) P(2) C(16) . . . 99.8(3) yes
C(4) C(3) C(8) . . . 119.2(6) yes
C(3) C(4) C(5) . . . 121.4(7) yes
C(4) C(5) C(6) . . . 119.1(7) yes
C(5) C(6) C(7) . . . 120.5(7) yes
C(6) C(7) C(8) . . . 120.4(7) yes
P(1) C(8) C(3) . . . 123.6(5) yes
P(1) C(8) C(7) . . . 117.0(5) yes
C(3) C(8) C(7) . . . 119.3(6) yes
C(12) C(11) C(16) . . . 121.4(9) yes
C(11) C(12) C(13) . . . 120.5(9) yes
C(12) C(13) C(14) . . . 118.7(8) yes
C(13) C(14) C(15) . . . 121.0(9) yes
C(14) C(15) C(16) . . . 120.2(7) yes
P(2) C(16) C(11) . . . 123.8(7) yes
P(2) C(16) C(15) . . . 118.0(5) yes
C(11) C(16) C(15) . . . 118.1(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh(1) P(1) . . 2.306(2) yes
Rh(1) P(2) . . 2.302(2) yes
Rh(1) P(1) . 7_555 2.306(2) yes
Rh(1) P(2) . 7_555 2.302(2) yes
P(1) C(1) . . 1.829(7) yes
P(1) C(2) . . 1.827(8) yes
P(1) C(8) . . 1.824(7) yes
P(2) C(9) . . 1.826(8) yes
P(2) C(10) . . 1.829(8) yes
P(2) C(16) . . 1.833(7) yes
C(3) C(4) . . 1.403(10) yes
C(3) C(8) . . 1.408(9) yes
C(4) C(5) . . 1.362(11) yes
C(5) C(6) . . 1.396(10) yes
C(6) C(7) . . 1.396(11) yes
C(7) C(8) . . 1.375(11) yes
C(11) C(12) . . 1.371(12) yes
C(11) C(16) . . 1.401(11) yes
C(12) C(13) . . 1.392(15) yes
C(13) C(14) . . 1.382(12) yes
C(14) C(15) . . 1.395(12) yes
C(15) C(16) . . 1.389(11) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168307572