Replacement of [RuH2(PMe3)4] by [RuH2(PEt3)4] switches reaction products: synthesis of fluoride-bridged diruthenium complexes
Jasim, Naseralla A.; Perutz, Robin N.; Archibald, Stephen J.; Dalton Transactions  (2003) 2184–; doi:10.1039/b301582c

data_7012815
_publ_section_title
;
 Replacement of [RuH2(PMe3)4] by [RuH2(PEt3)4] switches reaction
 products: synthesis of fluoride-bridged diruthenium complexes
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2184
_journal_paper_doi               10.1039/b301582c
_journal_year                    2003
_chemical_formula_sum            'C39 H94 F6 O3.5 P6 Ru2 S'
_chemical_formula_weight         1153.16
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.410(7)
_cell_angle_beta                 106.800(7)
_cell_angle_gamma                103.127(7)
_cell_formula_units_Z            4
_cell_length_a                   14.8900(14)
_cell_length_b                   19.3584(17)
_cell_length_c                   21.205(2)
_cell_measurement_temperature    150(2)
_cell_volume                     5286.3(10)
_computing_cell_refinement       X-AREA
_computing_data_collection       X-AREA
_computing_data_reduction        X-RED
_computing_molecular_graphics    'ORTEP II (Johnson, 1976)'
_computing_publication_material  'SHELXL 97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDSII image plate'
_diffrn_measurement_method
'295 frames at 1^o intervals, exposure time 1 minute'
_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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.1094
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            116744
_diffrn_reflns_theta_full        33.58
_diffrn_reflns_theta_max         33.58
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.564
_refine_diff_density_min         -1.837
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.00330(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         41199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                21578
_reflns_number_total             41199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301582c.txt
_cod_data_source_block           d:\crysta~1\sja28_01\sja28_01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0680P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5286.1(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C39 H94 F6 O3.50 P6 Ru2 S'
_cod_database_code               7012815