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_7110802
_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_moiety         'C56 H60 Ir2 P2 Pd2 Se3 '
_chemical_formula_sum            'C56 H60 Ir2 P2 Pd2 Se3'
_chemical_formula_weight         1629.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Thu Nov 18 16:15:37 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 104.843(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.884(4)
_cell_length_b                   11.066(1)
_cell_length_c                   26.778(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      19.1
_cell_volume                     5409.1(13)
_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
_diffrn_orient_matrix_UB_11      -0.00117
_diffrn_orient_matrix_UB_12      0.07243
_diffrn_orient_matrix_UB_13      -0.02253
_diffrn_orient_matrix_UB_21      0.03122
_diffrn_orient_matrix_UB_22      -0.04350
_diffrn_orient_matrix_UB_23      -0.01923
_diffrn_orient_matrix_UB_31      -0.04500
_diffrn_orient_matrix_UB_32      -0.03207
_diffrn_orient_matrix_UB_33      -0.02480
_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  0.040
_diffrn_reflns_av_sigmaI/netI    0.077
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            12786
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        -1.20
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.687
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            darkgreen
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3096.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.26
_refine_diff_density_min         -1.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.767
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.0330
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00006|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0424
_reflns_number_gt                8181
_reflns_number_total             12413
_reflns_threshold_expression     >3.0sigma(I)
_cod_data_source_file            a909403bsup1.cif
_cod_data_source_block           '[(Cp*Ir)2{Pd(PPh3)}2Se3]'
_cod_depositor_comments
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Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        5409(1)
_cod_original_sg_symbol_H-M      'P 21/c       '
_cod_original_formula_sum        'C56 H60 Ir2 P2 Pd2 Se3 '
_cod_database_code               7110802