Rhodium(III) Complexes with Acyclic Tetrathioether Ligands. Effects of Backbone Chain Length on the Conformation of the Rh(III) Complex
Niranjan Goswami; Roger Alberto; Charles L. Barnes; Silvia Jurisson; Inorganic Chemistry 35 (1996) 7546–7555; doi:10.1021/ic960952z

data_4324013
_publ_contact_author
;
Sylvia Jurisson
Department of Chemistry
University of Missouri
Columbia, MO 65211
;
_publ_section_title
;
 Rhodium(III) Complexes with Acyclic Tetrathioether Ligands. Effects of
 Backbone Chain Length on the Conformation of the Rh(III) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7546
_journal_page_last               7555
_journal_paper_doi               10.1021/ic960952z
_journal_volume                  35
_journal_year                    1996
_chemical_formula_moiety         'C23 H32 F6 P S4 Cl2 Rh '
_chemical_formula_sum            'C23 H32 Cl2 F6 P Rh S4'
_chemical_formula_weight         755.51
_chemical_name_systematic        ?
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.5400(20)
_cell_length_b                   12.774(3)
_cell_length_c                   16.873(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.00
_cell_measurement_theta_min      10.00
_cell_volume                     2918.4(10)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2127
_diffrn_reflns_theta_max         22.91
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.14
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.8848
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_F_000             1526.60
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         77.80
_refine_diff_density_min         -3.14
_refine_ls_goodness_of_fit_obs   1.29
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1680
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0005F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.047
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          1680
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_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            ic960952z_1.cif
_cod_data_source_block           trans-[RhCl2L7]PF6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0005F^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)+0.0005F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C23 H32 F6 P S4 Cl2 Rh '
_cod_database_code               4324013