Undecacarbonyl(methylcyclopentadienyl)-<i>tetrahedro</i>-triiridiummolybdenum, undecacarbonyl(tetramethylcyclopentadienyl)-<i>tetrahedro</i>-triiridiummolybdenum and undecacarbonyl(pentamethylcyclopentadienyl)-<i>tetrahedro</i>-triiridiummolybdenum
Lucas, Nigel T.; Whittall, Ian R.; Humphrey, Mark G.; Acta Crystallographica Section C 58 (2002) m249–m251; doi:10.1107/S0108270101020558

data_2012659
_publ_section_title
;Undecacarbonyl(methylcyclopentadienyl)-<i>tetrahedro</i>-triiridiummolybdenum,
 undecacarbonyl(tetramethylcyclopentadienyl)-<i>tetrahedro</i>-triiridiummolybdenum
 and
 undecacarbonyl(pentamethylcyclopentadienyl)-<i>tetrahedro</i>-triiridiummolybdenum
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m249
_journal_page_last               m251
_journal_paper_doi               10.1107/S0108270101020558
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C20 H13 Ir3 Mo O11 '
_chemical_formula_sum            'C20 H13 Ir3 Mo O11'
_chemical_formula_weight         1101.92
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.543(5)
_cell_length_b                   17.198(9)
_cell_length_c                   25.382(6)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      10.1
_cell_volume                     5039(4)
_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
;
DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      296.2
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_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
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4985
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        8.65
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.380
_exptl_absorpt_correction_T_max  0.048
_exptl_absorpt_correction_T_min  0.023
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.905
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3952.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.33
_refine_diff_density_min         -1.21
_refine_ls_extinction_coef       0.000000162(3)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.230
_refine_ls_goodness_of_fit_ref   1.312
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0003
_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         0.0382
_refine_ls_wR_factor_ref         0.0341
_reflns_number_gt                3219
_reflns_number_total             4459
_reflns_threshold_expression     I>1.50\s(I)
_cod_data_source_file            ta1356.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5039(3)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C20 H13 Ir3 Mo O11 '
_cod_database_code               2012659
_cod_database_fobs_code          2012659