Synthesis, crystal structure, and photoluminescence studies of a ruthenocenyl-decorated sn/s cluster.
Leusmann, Eliza; Wagner, Mona; Rosemann, Nils W.; Chatterjee, Sangam; Dehnen, Stefanie; Inorganic chemistry 53 (2014) 4228–4233; doi:10.1021/ic500367y

data_4338088
_publ_section_title
;
 Synthesis, crystal structure, and photoluminescence studies of a
 ruthenocenyl-decorated sn/s cluster.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4228
_journal_page_last               4233
_journal_paper_doi               10.1021/ic500367y
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C12 H12 O1 Ru1'
_chemical_formula_sum            'C12 H12 O Ru'
_chemical_formula_weight         273.29
_chemical_name_common            Acetylruthenocene
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.584(3)
_cell_length_b                   13.521(3)
_cell_length_c                   5.7647(12)
_cell_measurement_reflns_used    6370
_cell_measurement_temperature    100
_cell_measurement_theta_max      53.74
_cell_measurement_theta_min      4.42
_cell_volume                     980.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  IPDS-2T
_diffrn_measurement_method       /w
_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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7188
_diffrn_reflns_theta_full        26.77
_diffrn_reflns_theta_max         26.77
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0254P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                1362
_reflns_number_total             2070
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic500367y_si_002.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
'Adding full bibliography for 4338088--4338089.cif.'
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      p_1_21/c_1
_cod_original_formula_sum        'C12 H12 O1 Ru1'
_cod_database_code               4338088