Heptacarbonylbis(μ~3~-η^2^-diphenylacetylene)(η^5^-pentamethylcyclopentadienyl)triiridiumtungsten
Anthony C. Willis; Gulliver T. Dalton; Mark G. Humphrey; Acta Crystallographica Section E 60 (2004) m458–m459; doi:10.1107/S1600536804006439

data_2203387
_publ_section_title
Heptacarbonylbis(\m~3~-\h^2^-diphenylacetylene)(\h^5^-pentamethylcyclopentadienyl)triiridiumtungsten
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m458
_journal_page_last               m459
_journal_paper_doi               10.1107/S1600536804006439
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[W Ir3 (C10 H15) (C14 H10)2 (C O)7]'
_chemical_formula_moiety         'C45 H35 Ir3 O7 W1'
_chemical_formula_sum            'C45 H35 Ir3 O7 W'
_chemical_formula_weight         1448.28
_chemical_name_systematic        ?
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90.7217(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7919(2)
_cell_length_b                   14.3952(2)
_cell_length_c                   17.9788(2)
_cell_measurement_reflns_used    62525
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     4086.75(9)
_computing_cell_refinement
;
DENZO and SCALEPACK
;
_computing_data_collection
;
COLLECT (Nonius, 1997)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
TEXSAN (Molecular Structure Corporation, 1992-1997)
;
_computing_publication_material
;
CRYSTALS
;
_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  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_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       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            85630
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         4.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.594
_exptl_absorpt_correction_T_max  0.410
_exptl_absorpt_correction_T_min  0.179
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Coppens, 1970; Mackay et al., 2000)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.354
_exptl_crystal_description       needle
_exptl_crystal_F_000             2664.0
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.10
_refine_diff_density_min         -1.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0780
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         5135
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.005543
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 5 parameters (Carruthers & Watkin, 1979):
0.912, 0.196, 1.01, 0.0217, 0.309
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0246
_reflns_number_gt                5135
_reflns_number_total             9375
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cf6329.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C45 H35 Ir3 O7 W1'
_cod_database_code               2203387
_cod_database_fobs_code          2203387