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_7012558
_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         'C53 H43 Cl Fe O P3 Ru 1+, B F4 1-, C H2 Cl2'
_chemical_formula_sum            'C54 H45 B Cl3 F4 Fe O P3 Ru'
_chemical_formula_weight         1152.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Tue Jan 21 14:35:04 2003'
_audit_creation_method           'by teXsan'
_audit_update_record             'Wed Feb 19 2003'
_cell_angle_alpha                90
_cell_angle_beta                 107.982(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.684(1)
_cell_length_b                   14.740(2)
_cell_length_c                   22.685(2)
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4988.2(9)
_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  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.4997
_diffrn_measured_fraction_theta_max 0.4997
_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  0.096
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44166
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            deep
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.07
_refine_diff_density_min         -1.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     623
_refine_ls_number_reflns         11341
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                6055
_reflns_number_total             3765
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b212096h.txt
_cod_data_source_block           0327.1st
_cod_original_cell_volume        4987.9(9)
_cod_original_formula_sum        'C54 H45 B Cl3 F4 Fe O P3 Ru '
_cod_database_code               7012558