Transition metal complexes with wide-angle dithio-, diseleno- and ditelluroethers: properties and structural systematics.
Levason, William; Nirwan, Manisha; Ratnani, Raju; Reid, Gillian; Tsoureas, Nikolaos; Webster, Michael; Dalton transactions (Cambridge, England : 2003)  (2007) 439–448; doi:10.1039/b613501c

data_7004914
_publ_section_title
;
 Transition metal complexes with wide-angle dithio-, diseleno- and
 ditelluroethers: properties and structural systematics.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              439
_journal_page_last               448
_journal_paper_doi               10.1039/b613501c
_journal_year                    2007
_chemical_formula_moiety         'C20 H28 Cl2 Rh S4 1+, F6 P 1-'
_chemical_formula_sum            'C20 H28 Cl2 F6 P Rh S4'
_chemical_formula_weight         715.44
_chemical_name_common
;
Cis-dichlorobis(1,2-bis(methylthiomethyl)benzene)rhodium(iii)
hexafluorophosphate(V)
;
_chemical_name_systematic
;
Cis-dichlorobis(1,2-bis(methylthiomethyl)benzene)rhodium(III)
hexafluorophosphate(V)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-01-20
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.621(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.356(2)
_cell_length_b                   12.027(2)
_cell_length_c                   18.368(4)
_cell_measurement_reflns_used    6376
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2711.4(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'area detector, Nonius Kappa ccd'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_sigmaI/netI    0.1158
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26273
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'G.M. Sheldrick, (2003). SADABS. Version 2.10. Bruker AXS Inc.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+1.5002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                3820
_reflns_number_total             6223
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b613501c.txt
_cod_data_source_block           05mfd032
_cod_original_cell_volume        2711.3(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7004914