CO and CO2 Fixation by Se-Ru-CO Hydride Clusters.
Shieh, Minghuey; Chu, Yen-Yi; Jang, Li-Fing; Ho, Chia-Hua; Inorganic chemistry 53 (2014) 4284–4286; doi:10.1021/ic500821z

data_4338141
_publ_section_title
;
 CO and CO2 Fixation by Se-Ru-CO Hydride Clusters.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4284
_journal_page_last               4286
_journal_paper_doi               10.1021/ic500821z
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C42 H45 N2 O26 Ru10 Se4'
_chemical_formula_sum            'C42 H45 N2 O26 Ru10 Se4'
_chemical_formula_weight         2320.34
_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                71.2340(10)
_cell_angle_beta                 82.8520(10)
_cell_angle_gamma                83.4660(10)
_cell_formula_units_Z            2
_cell_length_a                   13.5081(4)
_cell_length_b                   14.1852(4)
_cell_length_c                   20.8051(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3733.75(19)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26014
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    3.976
_exptl_absorpt_correction_T_max  0.8260
_exptl_absorpt_correction_T_min  0.2620
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2190
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         12769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+0.4179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                10863
_reflns_number_total             12769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500821z_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4338139--4338144.cif.'
_cod_database_code               4338141