[μ~8~-η^4^-2,5-Bis(oct-1-ynyl)thiophene]bis[octacarbonylbis(η^5^-methylcyclopentadienyl)-<i>tetrahedro</i>-diiridiumdimolybdenum] dichloromethane hemisolvate
Lucas, Nigel T.; Humphrey, Mark G.; Willis, Anthony C.; Acta Crystallographica Section E 61 (2005) m463–m464; doi:10.1107/S160053680500214X

data_2205323
_publ_section_title
;[\m~8~-\h^4^-2,5-Bis(oct-1-ynyl)thiophene]bis[octacarbonylbis(\h^5^-methylcyclopentadienyl)-<i>tetrahedro</i>-diiridiumdimolybdenum]
 dichloromethane hemisolvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m463
_journal_page_last               m464
_journal_paper_doi               10.1107/S160053680500214X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Mo4 Ir4 (C6 H7)4 (C20 H28 S)2 (C O)16], 0.5C H2 Cl2'
_chemical_formula_moiety         'C60 H56 Ir4 Mo4 O16 S, 0.5C H2 Cl2'
_chemical_formula_sum            'C60.5 H57 Cl Ir4 Mo4 O16 S'
_chemical_formula_weight         2260.26
_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                 104.6701(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9141(2)
_cell_length_b                   43.1674(8)
_cell_length_c                   15.7682(3)
_cell_measurement_reflns_used    138312
_cell_measurement_temperature    473.2
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      4.076
_cell_volume                     6528.3(2)
_computing_cell_refinement
;
Scalepack (Otwinowski & Minor 1997)
;
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction
;
Denzo (Otwinowski & Minor, 1997) and Scalepack
;
_computing_molecular_graphics    'program (reference?)'
_computing_publication_material  TEXSAN
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_structure_solution
;
DIRDIF92 PATTY (Beurskens <i>et al.</i>, 1992)
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.05705
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            73643
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.1
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.10
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.020
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.315
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
[Gaussian (Coppens, 1970) implemented in  maXus (Mackay <i>et al.</i>,
1999)]
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.300
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4228.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.63
_refine_diff_density_min         -1.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.970
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     793
_refine_ls_number_reflns         9300
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.0125
_refine_ls_shift/su_mean         0.2730
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/[\s^2^(Fo) + 0.0001|Fo|^2^]
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0365
_refine_ls_wR_factor_ref         0.0337
_reflns_number_gt                9300
_reflns_number_total             11612
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6455.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' -P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C60.5 H57 Cl1 Ir4 Mo4 O16 S'
_cod_database_code               2205323
_cod_database_fobs_code          2205323