Decacarbonylbis(methylcyclopentadienyl)-<i>tetrahedro</i>-diiridiumdimolybdenum and decacarbonylbis(tetramethylcyclopentadienyl)-<i>tetrahedro</i>-diiridiumdimolybdenum dichloromethane hemisolvate
Lucas, Nigel T.; Humphrey, Mark G.; Acta Crystallographica Section C 58 (2002) m171–m173; doi:10.1107/S0108270102000057

data_2012592
_publ_section_title
;Decacarbonylbis(methylcyclopentadienyl)-<i>tetrahedro</i>-diiridiumdimolybdenum
 and
 decacarbonylbis(tetramethylcyclopentadienyl)-<i>tetrahedro</i>-diiridiumdimolybdenum
 dichloromethane hemisolvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m171
_journal_page_last               m173
_journal_paper_doi               10.1107/S0108270102000057
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Mo2 Ir2 (C6 H7) (C O)10]'
_chemical_formula_moiety         'C22 H14 Ir2 Mo2 O10'
_chemical_formula_sum            'C22 H14 Ir2 Mo2 O10'
_chemical_formula_weight         1014.67
_chemical_name_systematic
;
tri-\m-carbonyl-1:3\k^2^C;1:4\k^2^C;3:4\k^2^C-heptacarbonyl-
1\kC,2\k^2^C,3\k^2^C,4\k^2^C-bis[1,2(\h^5^)-methylcyclopentadienyl]-
tetrahedro-diiridiumdimolybdenum
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8900(10)
_cell_length_b                   16.5630(10)
_cell_length_c                   15.135(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      18.9
_cell_measurement_theta_min      15.9
_cell_volume                     2478.2(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1994)
;
_computing_data_reduction        'TEXSAN (MSC, 1997)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC-6S'
_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     .7107
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_av_sigmaI/netI    .040
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4826
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        -.37
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.776
_exptl_absorpt_correction_T_max  .095
_exptl_absorpt_correction_T_min  .047
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.719
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1856.00
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         2.25
_refine_diff_density_min         -1.41
_refine_ls_extinction_coef       .000000240(10)
_refine_ls_extinction_expression 'equ(3) Acta Cryst. (1968). A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.700
_refine_ls_goodness_of_fit_ref   1.835
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .050
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_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         .040
_refine_ls_wR_factor_ref         .038
_reflns_number_gt                3501
_reflns_number_total             4376
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            oa1125.cif
_cod_data_source_block           I
_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012592
_cod_database_fobs_code          2012592