The Ruthenocenylmethylium Cation: Isolation and Structures ofη5-Cyclopentadienyl-η6-fulvene-ruthenium(II) Salts
Barlow, Stephen; Cowley, Andrew; Green, Jennifer C.; Brunker, Tim J.; Hascall, Tony; Organometallics 20 (2001) 5351–; doi:10.1021/om010667+

data_4084082
_publ_section_title
;
 The Ruthenocenylmethylium Cation:&#x00A0; Isolation and Structures
 of\h5-Cyclopentadienyl-\h6-fulvene-ruthenium(II) Salts
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5351
_journal_paper_doi               10.1021/om010667+
_journal_volume                  20
_journal_year                    2001
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C29 H26 B1 F4 P1 Ru1'
_chemical_formula_structural     'C29 H26 P1 RU B F4'
_chemical_formula_sum            'C29.5 H27 B Cl F4 P Ru'
_chemical_formula_weight         635.81
_chemical_name_systematic
;
(ruthenocenylmethyl)triphenylphosphonium tetrafluoroborate 
dichloromethane solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2001-07-04T16:41:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.5910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.0591(7)
_cell_length_b                   12.5182(3)
_cell_length_c                   13.7757(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     5584.7(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines  (Farrugia, 1999)''
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0995
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10107
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    0.759
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.689
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.00073(18)
_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   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         6308
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0986P)^2^+7.1400P] where  P=(Fo^2^+2Fc^2^)/3''
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1854
_reflns_number_gt                4083
_reflns_number_total             6308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010667%2B.cif
_cod_data_source_block           RcCH2PPh3BF4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C29.50 H27 B Cl F4 P Ru'
_cod_database_code               4084082