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_4310112
_publ_contact_author
;                                                                               
      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)
;
_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
;
Novel Hydridoirida-\b-diketones Containing Small Molecules, CO, or
Ethylene: Their Behavior in Coordinating Solvents Such as
Dimethylsulfoxide or Acetonitrile
;
_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            'C41 H35 B Cl2 F4 Ir N O2 P2'
_chemical_formula_weight         985.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.2970(10)
_cell_angle_beta                 103.2120(10)
_cell_angle_gamma                102.5560(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8373(7)
_cell_length_b                   13.1332(9)
_cell_length_c                   16.7523(11)
_cell_measurement_temperature    296(2)
_cell_volume                     2013.3(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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0791
_diffrn_reflns_av_sigmaI/netI    0.1224
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10576
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    3.583
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.437
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.579
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                4996
_reflns_number_total             6996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051219nsi20050722_061335_3.cif
_cod_data_source_block           compound9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               4310112