Bridging Fluorides and Hard/Soft Mismatch in d6 and d8 Complexes: The Case of [Tl(μ-F)3Ru(PPh3)3]
Claus Becker; Iris Kieltsch; Diego Broggini; Antonio Mezzetti; Inorganic Chemistry 42 (2003) 8417–8429; doi:10.1021/ic034888e

data_4312714
_publ_section_title
;
 Bridging Fluorides and Hard/Soft Mismatch in d6 and d8 Complexes: The
 Case of [Tl(\m-F)3Ru(PPh3)3]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8417
_journal_page_last               8429
_journal_paper_doi               10.1021/ic034888e
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C55 H46 Cl3 F3 P3 Ru Tl'
_chemical_formula_weight         1268.62
_chemical_name_common            '[Tl(m-F)3Ru(PPh3)3]'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   12.7484(18)
_cell_length_b                   12.7484(18)
_cell_length_c                   17.362(4)
_cell_measurement_reflns_used    945
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.159
_cell_measurement_theta_min      6.392
_cell_volume                     2443.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'SMART Platform'
_diffrn_measurement_method       'w/ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2066
_diffrn_reflns_av_sigmaI/netI    0.1105
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19984
_diffrn_reflns_theta_full        31.06
_diffrn_reflns_theta_max         31.06
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    3.914
_exptl_absorpt_correction_T_max  0.6103
_exptl_absorpt_correction_T_min  0.1598
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.14
_refine_diff_density_max         5.037
_refine_diff_density_min         -1.863
_refine_diff_density_rms         0.187
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.024(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         4808
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                3687
_reflns_number_total             4808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034888esi20030728_100008_1.cif
_cod_data_source_block           '[Tl(m-F)3Ru(PPh3)3]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2443.6(7)
_cod_database_code               4312714