(η^6^-Isopropyl <i>N</i>-phenylcarbamate)(η^5^-pentamethylcyclopentadienyl)ruthenium(II) tetraphenylborate acetone monosolvate
Loughrey, Bradley T.; Williams, Michael L.; Healy, Peter C.; Acta Crystallographica Section E 67 (2011) m1231–; doi:10.1107/S1600536811031655

data_2231633
_publ_section_title
;
 (\h^6^-Isopropyl
 <i>N</i>-phenylcarbamate)(\h^5^-pentamethylcyclopentadienyl)ruthenium(II)
 tetraphenylborate acetone monosolvate
;
_journal_coeditor_code           NG5208
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1231
_journal_paper_doi               10.1107/S1600536811031655
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Ru (C10 H15) (C10 H13 N O2)] (C24 H20 B), C3 H6 O'
_chemical_formula_moiety         'C20 H28 N O2 Ru +, C24 H20 B -, C3 H6 O'
_chemical_formula_sum            'C47 H54 B N O3 Ru'
_chemical_formula_weight         792.79
_chemical_name_systematic
;
(\h^6^-Isopropyl
<i>N</i>-phenylcarbamate)(\h^5^-pentamethylcyclopentadienyl)ruthenium(II)
tetraphenylborate acetone monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.334(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8697(2)
_cell_length_b                   28.7953(7)
_cell_length_c                   14.3384(3)
_cell_measurement_reflns_used    26954
_cell_measurement_temperature    200
_cell_measurement_theta_max      32.3553
_cell_measurement_theta_min      3.2423
_cell_volume                     4071.61(15)
_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
'TEXSAN (Molecular Structure Corporation, 2001) and SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
;
TEXSAN (Molecular Structure Corporation, 2001) and
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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44079
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.330
_refine_diff_density_max         1.180
_refine_diff_density_min         -1.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         9342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+6.7463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                8506
_reflns_number_total             9342
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5208.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231633
_cod_database_fobs_code          2231633