Mixed-metal cluster chemistry. 29. Core expansion and ligand-driven metal exchange at group 6-iridium clusters.
Usher, Alistair J.; Lucas, Nigel T.; Dalton, Gulliver T.; Randles, Michael D.; Viau, Lydie; Humphrey, Mark G.; Petrie, Simon; Stranger, Robert; Willis, Anthony C.; Rae, A. David; Inorganic chemistry 45 (2006) 10859–10872; doi:10.1021/ic061736l

data_4350634
_publ_section_title
;
 Mixed-metal cluster chemistry. 29. Core expansion and ligand-driven metal
 exchange at group 6-iridium clusters.
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10859
_journal_page_last               10872
_journal_paper_doi               10.1021/ic061736l
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C29 H27 Ir3 Mo2 O11'
_chemical_formula_sum            'C29 H27 Ir3 Mo2 O11'
_chemical_formula_weight         1320.07
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             2004-10-19
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
2001-04-13 - Report on C29 H27 Ir3 Mo2 O11  
             by Nigel T. Lucas and Anthony Willis
             for Mark Humphrey
2004-10-19 - acw compiles cif
2004-10-19 - passes checkcif tests with minor warnings
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.520(3)
_cell_length_b                   15.621(2)
_cell_length_c                   9.805(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      22.8
_cell_volume                     3296.1(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      296.2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.01536
_diffrn_orient_matrix_UB_12      0.05944
_diffrn_orient_matrix_UB_13      0.01724
_diffrn_orient_matrix_UB_21      0.04326
_diffrn_orient_matrix_UB_22      -0.01864
_diffrn_orient_matrix_UB_23      -0.02246
_diffrn_orient_matrix_UB_31      -0.00721
_diffrn_orient_matrix_UB_32      0.01473
_diffrn_orient_matrix_UB_33      -0.09798
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_av_sigmaI/netI    0.060
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4269
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        -0.82
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.896
_exptl_absorpt_correction_T_max  .112
_exptl_absorpt_correction_T_min  .053
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.660
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2416.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.326
_refine_ls_goodness_of_fit_ref   1.378
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0370
_refine_ls_wR_factor_ref         0.0318
_reflns_number_gt                2741
_reflns_number_total             3927
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            ic061736lsi20060912_051558.cif
_cod_data_source_block           ntl18
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3296.3(12)
_cod_original_sg_symbol_H-M      'P n m a    '
_cod_original_formula_sum        'C29 H27 Ir3 Mo2 O11 '
_cod_database_code               4350634