(η^5^-Pentamethylcyclopentadienyl)(η^6^-4-phenylbutan-2-one)ruthenium(II) tetraphenylborate
Loughrey, Bradley T.; Williams, Michael L.; Healy, Peter C.; Acta Crystallographica Section E 66 (2010) m1564–; doi:10.1107/S1600536810046064

data_2228250
_publ_section_title
;
 (\h^5^-Pentamethylcyclopentadienyl)(\h^6^-4-phenylbutan-2-one)ruthenium(II)
 tetraphenylborate
;
_journal_coeditor_code           BV2166
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1564
_journal_paper_doi               10.1107/S1600536810046064
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ru (C10 H15) (C10 H12 O)] (C24 H20 B)'
_chemical_formula_moiety         'C20 H27 O Ru +, C24 H20 B -'
_chemical_formula_sum            'C44 H47 B O Ru'
_chemical_formula_weight         703.70
_chemical_name_systematic
;
(\h^5^-Pentamethylcyclopentadienyl)(\h^6^-4-phenylbutan-2-one)ruthenium(II)
tetraphenylborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.3780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1659(2)
_cell_length_b                   19.7064(2)
_cell_length_c                   14.3720(2)
_cell_measurement_reflns_used    15293
_cell_measurement_temperature    200
_cell_measurement_theta_max      32.2110
_cell_measurement_theta_min      3.0909
_cell_volume                     3725.64(9)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 16.0774
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S Ultra'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20468
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.546
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+0.1643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0687
_reflns_number_gt                7103
_reflns_number_total             8549
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2166.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228250
_cod_database_fobs_code          2228250