Reactivity of hydridoirida-β-diketones with bases: the selective formation of new di-μ-acyl-μ-hydridodiiridium(iii) or dihydridoirida-β-diketone complexes and heterometallic Ir(iii)‒Rh(i) derivatives
Acha, Francisco; Ciganda, Roberto; Garralda, María A.; Hernández, Ricardo; Ibarlucea, Lourdes; Pinilla, Elena; Torres, M. Rosario; Dalton Transactions  (2008) 4602–; doi:10.1039/b803488e

data_7004169
_publ_section_title
;
 Reactivity of hydridoirida-\b-diketones with bases: the selective
 formation of new di-\m-acyl-\m-hydridodiiridium(iii) or
 dihydridoirida-\b-diketone complexes and heterometallic Ir(iii)--Rh(i)
 derivatives
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              4602
_journal_paper_doi               10.1039/b803488e
_journal_year                    2008
_chemical_formula_moiety         'C56 H44 Ir O2 P3, C H2 Cl2'
_chemical_formula_sum            'C57 H46 Cl2 Ir O2 P3'
_chemical_formula_weight         1118.95
_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                84.247(2)
_cell_angle_beta                 74.945(2)
_cell_angle_gamma                76.930(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1432(11)
_cell_length_b                   12.9638(13)
_cell_length_c                   17.8304(17)
_cell_measurement_temperature    296(2)
_cell_volume                     2420.5(4)
_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 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18421
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    3.010
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.262
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0688P)^2^+4.0967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                7082
_reflns_number_total             8228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803488e.txt
_cod_data_source_block           4
_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_original_sg_symbol_H-M      P-1
_cod_database_code               7004169