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_4312716
_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            'C78 H74 Cl5 F2 P4 Ru2 Tl'
_chemical_formula_weight         1757.01
_chemical_name_common            '[Ru2F2Cl3(PPh3)4Tl].CH2Cl2.C5H12'
_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'
_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                 110.228(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.714(3)
_cell_length_b                   14.478(2)
_cell_length_c                   26.171(4)
_cell_measurement_reflns_used    930
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.009
_cell_measurement_theta_min      4.326
_cell_volume                     7009.0(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_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  0.1121
_diffrn_reflns_av_sigmaI/netI    0.2277
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            42506
_diffrn_reflns_theta_full        28.89
_diffrn_reflns_theta_max         28.89
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    3.051
_exptl_absorpt_correction_T_max  0.9140
_exptl_absorpt_correction_T_min  0.4064
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         16634
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.2178
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.187
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                6103
_reflns_number_total             16634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034888esi20030728_100008_3.cif
_cod_data_source_block           '[Ru2F2Cl3(PPh3)4Tl]'
_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        7009.2(18)
_cod_database_code               4312716