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_1100760
_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            'C46 H40 P2 Ru2 Se4'
_chemical_formula_weight         1172.70
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.561(3)
_cell_angle_beta                 93.604(3)
_cell_angle_gamma                109.951(2)
_cell_formula_units_Z            1
_cell_length_a                   9.5419(14)
_cell_length_b                   11.8807(17)
_cell_length_c                   11.9229(18)
_cell_measurement_reflns_used    3844
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      1.72
_cell_volume                     1263.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13958
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    3.570
_exptl_absorpt_correction_T_max  0.93407
_exptl_absorpt_correction_T_min  0.74289
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.214
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0680P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                3436
_reflns_number_total             5146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0483646si20041124_025321_2.cif
_cod_data_source_block           Ru2Se4
_cod_database_code               1100760