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_2012593
_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 (C9 H13) (C O)10] 0.5C H2 Cl2'
_chemical_formula_moiety         'C28 H26 Ir2 Mo2 O10 , 0.5C H2 Cl2'
_chemical_formula_sum            'C28.5 H27 Cl Ir2 Mo2 O10'
_chemical_formula_weight         1134.28
_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^)-tetramethylcyclopentadienyl]-
tetrahedro-diiridiumdimolybdenum dichloromethane hemisolvate
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   38.199(4)
_cell_length_b                   36.135(5)
_cell_length_c                   9.303(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      18.9
_cell_volume                     12841(6)
_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  .061
_diffrn_reflns_av_sigmaI/netI    .080
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15709
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        -1.51
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.184
_exptl_absorpt_correction_T_max  .480
_exptl_absorpt_correction_T_min  .205
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.347
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             8464.00
_exptl_crystal_size_max          .39
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .08
_refine_diff_density_max         .96
_refine_diff_density_min         -.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .790
_refine_ls_goodness_of_fit_ref   .820
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     386
_refine_ls_number_reflns         2937
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .046
_refine_ls_R_factor_gt           .023
_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         .026
_refine_ls_wR_factor_ref         .023
_reflns_number_gt                2937
_reflns_number_total             3901
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            oa1125.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        12842(4)
_cod_original_sg_symbol_H-M      'F d d 2 '
_cod_database_code               2012593
_cod_database_fobs_code          2012593