Mixed-Metal Cluster Chemistry. 28. Core Enlargement of Tungsten-Iridium Clusters with Alkynyl, Ethyndiyl, and Butadiyndiyl Reagents
Gulliver T. Dalton; Lydie Viau; Susan M. Waterman; Mark G. Humphrey; Michael I. Bruce; Paul J. Low; Rachel L. Roberts; Anthony C. Willis; George A. Koutsantonis; Brian W. Skelton; Allan H. White; Inorganic Chemistry 44 (2005) 3261–3269; doi:10.1021/ic050040+

data_4327319
_publ_contact_author_address
;
   Department of Chemistry
   University of Western Australia
   35 Stirling Highway
   Crawley
   Western Australia 6009
   Australia
;
_publ_contact_author_email       bws@crystal.uwa.edu.au
_publ_contact_author_fax         (+61)_08_9380_1118
_publ_contact_author_name        'Skelton, B. W.'
_publ_contact_author_phone       (+61)_08-9380_3481
_publ_section_title
;
 Mixed-Metal Cluster Chemistry. 28. Core Enlargement of Tungsten-Iridium
 Clusters with Alkynyl, Ethyndiyl, and Butadiyndiyl Reagents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3261
_journal_page_last               3269
_journal_paper_doi               10.1021/ic050040+
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C27 H15 Ir3 O10 Ru2 W'
_chemical_formula_weight         1462.06
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_date             02-07-28
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   14.9190(10)
_cell_length_b                   11.8640(10)
_cell_length_c                   16.2230(10)
_cell_measurement_reflns_used    7233
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     2871.5(4)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .081
_diffrn_reflns_av_sigmaI/netI    .066
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59481
_diffrn_reflns_theta_max         37.64
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    18.921
_exptl_absorpt_correction_T_max  .77
_exptl_absorpt_correction_T_min  .37
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    3.382
_exptl_crystal_description       plate
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          .16
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .06
_refine_diff_density_max         3.35
_refine_diff_density_min         -4.898
_refine_ls_abs_structure_details 'Flack xabs refined'
_refine_ls_abs_structure_Flack   .005(8)
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .052
_refine_ls_R_factor_gt           .038
_refine_ls_shift/su_max          .008
_refine_ls_shift/su_mean         .0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .05
_refine_ls_wR_factor_ref         .044
_reflns_d_resolution_high        .582
_reflns_d_resolution_low         11.836
_reflns_Friedel_coverage         .947
_reflns_limit_h_max              25
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                6425
_reflns_number_total             7745
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            ic0500402Bsi20050111_065545_3.cif
_cod_data_source_block           mh2163
_cod_original_sg_symbol_Hall     p_2c_-2ac
_cod_original_formula_sum        'C27 H15 Ir3 O10 Ru2 W1'
_cod_database_code               4327319