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_4327320
_publ_contact_author_address
;
Research School of Chemistry,
Australian National University,
Canberra, A. C. T. 0200, Australia
;
_publ_contact_author_email       ' willis@rsc.anu.edu.au '
_publ_contact_author_fax         ' 61 2 6125 0750 '
_publ_contact_author_name        ' Anthony C. Willis '
_publ_contact_author_phone       ' 61 2 6125 4109 '
_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_compound_source
;
?
;
_chemical_formula_moiety         ' C34 H20 Ir2 O10 Ru2 W2 '
_chemical_formula_sum            'C34 H20 Ir2 O10 Ru2 W2'
_chemical_formula_weight         1542.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             02-23-10
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2002-10-23 - Report on C34 H20 Ir2 O10 Ru2 W2
              by Anthony C. Willis
              for  Mark Humphrey and Gulliver T. Dalton
2002-10-23 - passes checkcif tests with minor warnings
;
_cell_angle_alpha                90
_cell_angle_beta                 101.7764(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1190(1)
_cell_length_b                   15.0991(1)
_cell_length_c                   22.4328(2)
_cell_measurement_reflns_used    60241
_cell_measurement_temperature    200
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     3355.32(5)
_computing_cell_refinement
;
  Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
  COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
  Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
teXsan (MSC, 1992-1997)
;
_computing_publication_material
;
  CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
  CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
  SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Enraf Nonius Kappa CCD
;
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.08
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            80141
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         4.09
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.666
_exptl_absorpt_correction_T_max  0.490
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
gaussian integration (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            ' black '
_exptl_crystal_density_diffrn    3.054
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             2739.573
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.11
_refine_diff_density_min         -1.10
_refine_ls_extinction_coef       23.4(13)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0609
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         4502
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.001423
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979,
0.296    0.138    0.0770
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0231
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                4502
_reflns_number_total             9803
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            ic0500402Bsi20050111_065545_4.cif
_cod_data_source_block           gtd7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'monoclinic ' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C34 H20 Ir2 O10 Ru2 W2 '
_cod_database_code               4327320