(Benzylamine-<i>N</i>)(η^5^-cyclopentadienyl)bis(triphenylphosphine-<i>P</i>)ruthenium(II) tetrafluoroborate
Cabeza, Javier A.; del Río, Ignacio; Navarro, M. Elena; García-Granda, Santiago; Acta Crystallographica Section E 57 (2001) m162–m163; doi:10.1107/S1600536801004469

data_2200152
_publ_section_title
;(Benzylamine-<i>N</i>)(\h^5^-cyclopentadienyl)bis(triphenylphosphine-<i>P</i>)ruthenium(II)
 tetrafluoroborate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m162
_journal_page_last               m163
_journal_paper_doi               10.1107/S1600536801004469
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ru (C5 H5) (C7 H9 N1) (C18 H15 P)2] B1 F4'
_chemical_formula_moiety         'C48 H44 N1 P2 Ru1 1+, B1 F4 1-'
_chemical_formula_sum            'C48 H44 B F4 N P2 Ru'
_chemical_formula_weight         884.66
_chemical_name_systematic
;
(Benzylamine-N)(\h^5^-cyclopentadienyl)bis(triphenylphosphine-P)ruthenium(II)
tetrafluoroborate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.4255(3)
_cell_length_b                   21.1335(6)
_cell_length_c                   28.6552(8)
_cell_measurement_reflns_used    22652
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      70.076
_cell_measurement_theta_min      1.473
_cell_volume                     8130.3(4)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics    'EUCLID (Spek, 1982)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1992)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9.0
_diffrn_measured_fraction_theta_full .929
_diffrn_measured_fraction_theta_max .929
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  .141
_diffrn_reflns_av_sigmaI/netI    .139
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            54625
_diffrn_reflns_theta_full        69.83
_diffrn_reflns_theta_max         69.83
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.311
_exptl_absorpt_correction_T_max  .898
_exptl_absorpt_correction_T_min  .701
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(XABS2; Parkin et al., 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          .075
_exptl_crystal_size_mid          .050
_exptl_crystal_size_min          .025
_refine_diff_density_max         .86
_refine_diff_density_min         -.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .90
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         7148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .90
_refine_ls_R_factor_all          .110
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0449P)^2^+] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .133
_reflns_number_gt                3839
_reflns_number_total             7148
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6016.cif
_cod_data_source_block           I
_cod_database_code               2200152
_cod_database_fobs_code          2200152