(η^5^-Pentamethylcyclopentadienyl)(η^6^-<i>p</i>-toluenesulfonamide)ruthenium(II) tetraphenylborate
Loughrey, Bradley T.; Williams, Michael L.; Poulsen, Sally-Ann; Healy, Peter C.; Acta Crystallographica Section E 64 (2008) m1568–; doi:10.1107/S1600536808037689

data_2220074
_publ_section_title
;(\h^5^-Pentamethylcyclopentadienyl)(\h^6^-<i>p</i>-toluenesulfonamide)ruthenium(II)
 tetraphenylborate
;
_journal_coeditor_code           BH2206
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1568
_journal_paper_doi               10.1107/S1600536808037689
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ru (C10 H15) (C7 H9 N O2 S)] C24 H20 B'
_chemical_formula_moiety         'C17 H24 N O2 Ru S +, C24 H20 B -'
_chemical_formula_sum            'C41 H44 B N O2 Ru S'
_chemical_formula_weight         726.72
_chemical_melting_point          518
_chemical_name_systematic
;
(\h^5^-Pentamethylcyclopentadienyl)(\h^6^-<i>p</i>-
toluenesulfonamide)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                 104.000(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2254(2)
_cell_length_b                   13.4685(2)
_cell_length_c                   22.9204(5)
_cell_measurement_reflns_used    9519
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.4979
_cell_measurement_theta_min      3.1304
_cell_volume                     3661.92(12)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 16.0774
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17618
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.294
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     430
_refine_ls_number_reflns         8151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+0.272P] where P=(Fo^2^+2Fc^^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                6209
_reflns_number_total             8151
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2206.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220074
_cod_database_fobs_code          2220074