Phosphine, isocyanide, and alkyne reactivity at pentanuclear molybdenum/tungsten-iridium clusters.
Simpson, Peter V.; Randles, Michael D.; Gupta, Vivek; Fu, Junhong; Moxey, Graeme J.; Schwich, Torsten; Morshedi, Mahbod; Cifuentes, Marie P.; Humphrey, Mark G.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 7292–7304; doi:10.1039/c5dt00525f

data_7034413
_publ_section_title
;
 Phosphine, isocyanide, and alkyne reactivity at pentanuclear
 molybdenum/tungsten-iridium clusters.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7292
_journal_page_last               7304
_journal_paper_doi               10.1039/c5dt00525f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C46 H40 Ir3 O8 P W2'
_chemical_formula_sum            'C46 H40 Ir3 O8 P W2'
_chemical_formula_weight         1696.05
_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
_audit_update_record
;
2014-08-11 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                77.38(3)
_cell_angle_beta                 88.45(3)
_cell_angle_gamma                73.38(3)
_cell_formula_units_Z            2
_cell_length_a                   9.889(2)
_cell_length_b                   10.453(2)
_cell_length_c                   22.590(5)
_cell_measurement_reflns_used    12368
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.56
_cell_volume                     2181.9(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'Microsoft Office 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi and omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9868
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    14.458
_exptl_absorpt_correction_T_max  1.089
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         5.652
_refine_diff_density_min         -6.337
_refine_diff_density_rms         0.565
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         9868
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0613
_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^)+(0.1362P)^2^+5.4859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1733
_reflns_number_gt                8883
_reflns_number_total             9868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00525f2.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 7034411--7034420.cif.'
_cod_original_cell_volume        2181.9(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7034413