Benzoyldicarbonyl(η^5^-indenyl)ruthenium(II)
Oudenhoven, Tracey A.; Walder, Brennan J.; Golen, James A.; Rheingold, Arnold L.; D'Acchioli, Jason S.; Acta Crystallographica Section E 66 (2010) m1160–; doi:10.1107/S1600536810033180

data_2227770
_publ_section_title
;
 Benzoyldicarbonyl(\h^5^-indenyl)ruthenium(II)
;
_journal_coeditor_code           LH5113
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1160
_journal_paper_doi               10.1107/S1600536810033180
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ru (C9 H7) (C7 H5 O) (C O)2]'
_chemical_formula_moiety         'C18 H12 O3 Ru'
_chemical_formula_sum            'C18 H12 O3 Ru'
_chemical_formula_weight         377.35
_chemical_name_systematic
;
Benzoyldicarbonyl(\h^5^-indenyl)ruthenium(II)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.150(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.531(3)
_cell_length_b                   8.731(2)
_cell_length_c                   15.158(4)
_cell_measurement_reflns_used    5236
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.66
_cell_volume                     1450.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae et al., 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11223
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.8988
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.631
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+1.0480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                2730
_reflns_number_total             3332
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5113.cif
_cod_data_source_block           I
_cod_original_cell_volume        1450.2(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227770
_cod_database_fobs_code          2227770