Undecacarbonyl(pyridine-κ<i>N</i>)-<i>tetrahedro</i>-tetrairidium(4Ir—Ir)
Alvaro J. Pardey; Manoa A. Moreno; Matthias Lutz; Matti Haukka; Reinaldo Atencio; Acta Crystallographica Section E 62 (2006) m838–m840; doi:10.1107/S1600536806009780

data_2208739
_publ_section_title
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 Undecacarbonyl(pyridine-\k<i>N</i>)-<i>tetrahedro</i>-tetrairidium(4Ir---Ir)
;
_journal_coeditor_code           TK2014
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m838
_journal_page_last               m840
_journal_paper_doi               10.1107/S1600536806009780
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ir4 (C5 H5 N) (C O)11]'
_chemical_formula_moiety         'C16 H5 Ir4 N O11'
_chemical_formula_sum            'C16 H5 Ir4 N O11'
_chemical_formula_weight         1156.01
_chemical_name_systematic
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Undecacarbonyl(pyridine-\kN)-tetrahedro-tetrairidium(4 Ir---Ir)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   calcd
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.9766(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.50420(10)
_cell_length_b                   13.1544(2)
_cell_length_c                   19.8188(4)
_cell_measurement_reflns_used    6184
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.1
_cell_volume                     2168.82(6)
_computing_cell_refinement       DENZO--SCALEPACK
_computing_data_collection       'DENZO--SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        DENZO--SCALEPACK
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker 95 mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.092
_diffrn_reflns_av_sigmaI/netI    0.064
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18728
_diffrn_reflns_theta_full        25.1
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    24.523
_exptl_absorpt_correction_T_max  0.385
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular block'
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.27
_refine_diff_density_min         -2.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0451P)^2^+5.447P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.087
_refine_ls_wR_factor_ref         0.090
_reflns_number_gt                3422
_reflns_number_total             3866
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2014.cif
_cod_data_source_block           I
_cod_depositor_comments
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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/n'
_cod_database_code               2208739
_cod_database_fobs_code          2208739