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_4324015
_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         'C21 H28 S4 Cl2 P F6 Rh '
_chemical_formula_sum            'C21 H28 Cl2 F6 P Rh S4'
_chemical_formula_weight         727.46
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 103.596(13)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.937(3)
_cell_length_b                   19.0550(20)
_cell_length_c                   13.734(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.00
_cell_measurement_theta_min      10.00
_cell_volume                     2782.0(12)
_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  0.016
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4029
_diffrn_reflns_theta_max         22.92
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.19
_exptl_absorpt_correction_T_max  0.7480
_exptl_absorpt_correction_T_min  0.7072
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_F_000             1462.59
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.37
_refine_ls_goodness_of_fit_obs   1.30
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3046
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.038
_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         0.046
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          3046
_reflns_number_total             3844
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            ic960952z_3.cif
_cod_data_source_block           trans-[RhCl2L5]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_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C21 H28 S4 Cl2 P F6 Rh '
_cod_database_code               4324015