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_4312717
_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            'C73 H61 Br Cl3 F4 P4 Ru2 Tl'
_chemical_formula_weight         1730.87
_chemical_name_common            '[Ru2TlBrF3X(PPh3)4].CHCl3'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.0530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1385(5)
_cell_length_b                   25.1451(9)
_cell_length_c                   22.4359(7)
_cell_measurement_reflns_used    5370
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.820
_cell_measurement_theta_min      4.487
_cell_volume                     7401.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0833
_diffrn_reflns_av_sigmaI/netI    0.1642
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55113
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    3.358
_exptl_absorpt_correction_T_max  0.6887
_exptl_absorpt_correction_T_min  0.6507
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       red
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.281
_refine_diff_density_min         -1.528
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         18386
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.842
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          2.846
_refine_ls_shift/su_mean         0.093
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                7416
_reflns_number_total             18386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034888esi20030728_100008_4.cif
_cod_data_source_block           '[Ru2TlBrF3X(PPh3)4].CHCl3'
_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_database_code               4312717