Synthesis, structure and reactions of coordinatively unsaturated [RuCl(CO)(dppf)(PPh3)]BF4 where dppf is trans-spanning 1,1'-bis(diphenylphosphino)ferrocene
Kawano, Hiroyuki; Nishimura, Yoshimasa; Onishi, Masayoshi; Dalton Transactions  (2003) 1808–; doi:10.1039/b212096h

data_7012559
_publ_section_title
;
 Synthesis, structure and reactions of coordinatively unsaturated
 [RuCl(CO)(dppf)(PPh3)]BF4 where dppf is trans-spanning
 1,1'-bis(diphenylphosphino)ferrocene
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1808
_journal_paper_doi               10.1039/b212096h
_journal_year                    2003
_chemical_formula_moiety
'C74 H62 Cl2 Fe2 N2 O2 P4 Ru2 2+, 2(B F4 1-), 4.3(C H Cl3)'
_chemical_formula_sum            'C78.3 H66.3 B2 Cl14.9 F8 Fe2 N2 O2 P4 Ru2'
_chemical_formula_weight         2206.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Wed Jan 22 15:14:15 2003'
_audit_creation_method           'by teXsan'
_audit_update_record             'Wed Feb 19 2003'
_cell_angle_alpha                99.377(5)
_cell_angle_beta                 110.241(1)
_cell_angle_gamma                93.587(2)
_cell_formula_units_Z            2
_cell_length_a                   12.363(1)
_cell_length_b                   13.627(2)
_cell_length_c                   14.457(2)
_cell_measurement_reflns_used    7637
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2236.0(5)
_computing_cell_refinement       D*TREK
_computing_data_collection       D*TREK
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_measurement_device_type  'Quantum CCD/Rigaku AFC7'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19548
_diffrn_reflns_theta_max         27.81
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1101.4
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.28
_refine_diff_density_min         -1.28
_refine_ls_extinction_coef       0.0088
_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   1.073
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     551
_refine_ls_number_reflns         6707
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          -0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1458P)^2^+6.2185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2584
_reflns_number_gt                6707
_reflns_number_total             9652
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b212096h.txt
_cod_data_source_block           0337.1st
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C78.3 H66.3 B2 Cl14.9 F8 Fe2 N2 O2 P4 Ru2 '
_cod_database_code               7012559