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_4350633
_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_absolute_configuration ad
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C25 H19 Ir3 Mo2 O11 '
_chemical_formula_sum            'C25 H19 Ir3 Mo2 O11'
_chemical_formula_weight         1263.96
_chemical_melting_point          ?
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             02-07-03
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2002-02-07 - Report on C25 H19 Ir3 Mo2 O11
             by Anthony C. Willis
             for  Mark Humphrey and Alistair Usher

2002-02-08 - passes checkcif tests with minor warnings  
 - note that addsym in checkcif suggests spacegroup Pmcn 
   [transforming to Pnma] - 
   reflections which would be systematic absences for this space group 
   are clearly observed, though generally weaker than average.  
 - missym does not support Pmcn.

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0086(2)
_cell_length_b                   13.5437(2)
_cell_length_c                   16.6804(2)
_cell_measurement_reflns_used    38536
_cell_measurement_temperature    200
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     2938.83(7)
_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  0.07
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57030
_diffrn_reflns_theta_full        30.
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         4.18
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.422
_exptl_absorpt_correction_T_max  0.311
_exptl_absorpt_correction_T_min  0.103
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            ' black '
_exptl_crystal_density_diffrn    2.857
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.25
_refine_diff_density_min         -1.68
_refine_ls_abs_structure_details
'Flack, 3822 Friedel-pairs (crystal is inversion twinned)'
_refine_ls_abs_structure_Flack   0.461(7)
_refine_ls_extinction_coef       9.6(29)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0618
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4879
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.048078
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979, 
0.914    -.102    0.992    -.0739   0.334    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0228
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                4879
_reflns_number_total             8588
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            ic061736lsi20060912_051558.cif
_cod_data_source_block           aju1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_symmetry_cell_setting' value 'Orthorhombic ' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        ' C25 H19 Ir3 Mo2 O11 '
_cod_database_code               4350633