Novel Hydridoirida-β-diketones Containing Small Molecules, CO, or Ethylene: Their Behavior in Coordinating Solvents Such as Dimethylsulfoxide or Acetonitrile
Francisco Acha; María A. Garralda; Lourdes Ibarlucea; Elena Pinilla; M. Rosario Torres; Inorganic Chemistry 44 (2005) 9084–9091; doi:10.1021/ic051219n

data_4310110
_publ_contact_author
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      Pinilla Elena
      Departamento de Qu\'imica Inorg\'anica I
      Laboratorio de Difracci\'on de Rayos X
      Facultad de Ciencias Quimicas 
      Universidad Complutense de Madrid
      28040 Madrid (Spain)
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_publ_contact_author_email       epinilla@quim.ucm.es
_publ_contact_author_fax         '+34 91 3944284'
_publ_contact_author_phone       '+34 91 3944285'
_publ_section_title
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Novel Hydridoirida-\b-diketones Containing Small Molecules, CO, or
Ethylene: Their Behavior in Coordinating Solvents Such as
Dimethylsulfoxide or Acetonitrile
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9084
_journal_page_last               9091
_journal_paper_doi               10.1021/ic051219n
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C39 H29 Ir O3 P2'
_chemical_formula_weight         799.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.1340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9317(8)
_cell_length_b                   12.1008(8)
_cell_length_c                   13.1681(10)
_cell_measurement_temperature    296(2)
_cell_volume                     1655.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10558
_diffrn_reflns_theta_full        28.79
_diffrn_reflns_theta_max         28.79
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    4.166
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.809
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.030(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7399
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                6086
_reflns_number_total             7399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051219nsi20050722_061335_1.cif
_cod_data_source_block           compound3
_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 
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_cod_database_code               4310110