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_1100762
_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 Te6'
_chemical_formula_weight         1622.46
_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                 119.5060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.211(2)
_cell_length_b                   13.8374(12)
_cell_length_c                   17.1079(15)
_cell_measurement_reflns_used    8699
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.98
_cell_measurement_theta_min      1.74
_cell_volume                     5194.1(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_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  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31234
_diffrn_reflns_theta_full        28.98
_diffrn_reflns_theta_max         28.98
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    3.975
_exptl_absorpt_correction_T_max  0.89389
_exptl_absorpt_correction_T_min  0.58003
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            ?brown
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.677
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         6440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0563P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                4585
_reflns_number_total             6440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0483646si20041124_025321_4.cif
_cod_data_source_block           Ru2Te6
_cod_original_cell_volume        5194.2(8)
_cod_database_code               1100762