New hydridoirida-β-diketones derived from 8-quinoline-carbaldehyde and o-(diphenylphosphino)benzaldehyde
Ciganda, Roberto; Garralda, María A.; Ibarlucea, Lourdes; Pinilla, Elena; Torres, M. Rosario; Dalton Transactions  (2009) 4227–4235; doi:10.1039/b902232e

data_7001337
_publ_section_title
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 New hydridoirida-\b-diketones derived from 8-quinoline-carbaldehyde
 and o-(diphenylphosphino)benzaldehyde
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              4227
_journal_page_last               4235
_journal_paper_doi               10.1039/b902232e
_journal_year                    2009
_chemical_formula_moiety
'C68 H50 Ir2 N4 O4 P2, 2(C H4 O), 2(Cl O4), 3(C H Cl3)'
_chemical_formula_sum            'C73 H61 Cl11 Ir2 N4 O14 P2'
_chemical_formula_weight         2054.55
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.119(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.3394(13)
_cell_length_b                   24.166(2)
_cell_length_c                   16.4514(18)
_cell_measurement_temperature    296(2)
_cell_volume                     4980.3(8)
_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  0.0882
_diffrn_reflns_av_sigmaI/netI    0.1649
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26051
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        20
_exptl_absorpt_coefficient_mu    3.048
_exptl_absorpt_correction_T_max  0.7112
_exptl_absorpt_correction_T_min  0.6578
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
The final refinement show high values of residual non-modelled electronic
density due to the bad quality of the crystal. Therefore the SQUEEZE program,
was used to calculate the solvent disordered area and to remove its contribution
to the overall intensity data.
;
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         8645
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1897
_reflns_number_gt                3332
_reflns_number_total             8645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902232e.txt
_cod_data_source_block           compound_4
_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_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7001337