Structure of tetrakis(dimethylphenylphosphine)rhodium(I) chloride
Reibenspies, J. H.; Darensbourg, D. J.; Acta Crystallographica Section C 49 (1993) 141–142; doi:10.1107/S0108270192009612

data_2002088
_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
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_refine_ls_number_parameters     174
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_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