Syntheses of a dinuclear Ir complex containing bridging tetraselenide ligands [(C5Me5)Ir(μ-Se4)2Ir(C5Me5)] and its conversion into Ir2Pd2Se3 and Ir2Pd3Se5 clusters
Nagao, Shoken; Seino, Hidetake; Mizobe, Yasushi; Hidai, Masanobu; Chemical Communications  (2000) 207–; doi:10.1039/a909403b

data_7110803
_publ_section_title
;
 Syntheses of a dinuclear Ir complex containing bridging tetraselenide
 ligands [(C5Me5)Ir(\m-Se4)2Ir(C5Me5)] and its conversion into Ir2Pd2Se3
 and Ir2Pd3Se5 clusters
;
_journal_issue                   3
_journal_name_full               'Chemical Communications'
_journal_page_first              207
_journal_paper_doi               10.1039/a909403b
_journal_year                    2000
_chemical_formula_sum            'C80 H81 Ir2 P3 Pd3 Se5'
_chemical_formula_weight         2233.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Thu Nov 18 16:17:39 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                94.48(1)
_cell_angle_beta                 99.85(1)
_cell_angle_gamma                108.86(1)
_cell_formula_units_Z            2
_cell_length_a                   14.789(3)
_cell_length_b                   16.151(3)
_cell_length_c                   17.590(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      19.8
_cell_volume                     3877.0(12)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.01270
_diffrn_orient_matrix_UB_12      -0.00247
_diffrn_orient_matrix_UB_13      -0.05403
_diffrn_orient_matrix_UB_21      -0.05582
_diffrn_orient_matrix_UB_22      -0.05716
_diffrn_orient_matrix_UB_23      -0.01597
_diffrn_orient_matrix_UB_31      -0.04540
_diffrn_orient_matrix_UB_32      0.03312
_diffrn_orient_matrix_UB_33      -0.01496
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.045
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14197
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        -2.40
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.563
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            DarkRed
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2136.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         1.41
_refine_diff_density_min         -1.35
_refine_ls_extinction_coef       0.00026(8)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.884
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     792
_refine_ls_number_reflns         10195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + 0.00032(Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                10195
_reflns_number_total             13618
_reflns_threshold_expression     >3.0sigma(I)
_cod_data_source_file            a909403bsup1.cif
_cod_data_source_block           '[(Cp*Ir)2{Pd(PPh3)}3Se3(Se2)]-benzene'
_cod_depositor_comments
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The following automatic conversions were performed:
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Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        3877(1)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C80 H81 Ir2 P3 Pd3 Se5 '
_cod_database_code               7110803