Synthesis and Structural Characterization of Some Selenoruthenates and Telluroruthenates
Sergey M. Dibrov; Bin Deng; Donald E. Ellis; James A. Ibers; Inorganic Chemistry 44 (2005) 3441–3448; doi:10.1021/ic0483646

data_1100761
_publ_contact_author_name        'James A. Ibers'
_publ_section_title
;

Synthesis and Structural Characterization of Some Selenoruthenates and

Telluroruthenates

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3441
_journal_page_last               3448
_journal_paper_doi               10.1021/ic0483646
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C20 H20 Ru4 Se6'
_chemical_formula_weight         1138.40
_chemical_name_systematic
;

?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 110.628(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.401(3)
_cell_length_b                   13.607(3)
_cell_length_c                   14.801(3)
_cell_measurement_reflns_used    5839
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.94
_cell_measurement_theta_min      2.31
_cell_volume                     2337.4(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker 1000-CCD'
_diffrn_measurement_method       'omega 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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13716
_diffrn_reflns_theta_full        28.94
_diffrn_reflns_theta_max         28.94
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    11.886
_exptl_absorpt_correction_T_max  0.68343
_exptl_absorpt_correction_T_min  0.13242
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.038
_refine_diff_density_max         1.325
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0380P)^2^+13.1919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                2237
_reflns_number_total             2878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0483646si20041124_025321_3.cif
_cod_data_source_block           Ru4Se6
_cod_original_cell_volume        2337.5(8)
_cod_database_code               1100761