Acceptor PCP Pincer Iridium Chemistry: (CF3PCP)IrIIICoordination Properties
Adams, Jeramie J.; Lau, Ade; Arulsamy, Navamoney; Roddick, Dean M.; Organometallics 30 (2011) 689–; doi:10.1021/om1008633

data_4063698
_publ_section_title
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 Acceptor PCP Pincer Iridium Chemistry: (CF3PCP)IrIIICoordination
 Properties
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_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              689
_journal_paper_doi               10.1021/om1008633
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C20 H20 Cl F12 Ir P2'
_chemical_formula_sum            'C20 H20 Cl F12 Ir P2'
_chemical_formula_weight         777.95
_chemical_name_common            '[(cod)Ir(Cl)(u-CF3PCPH)]x'
_chemical_name_systematic
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 ?

;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.8760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2335(2)
_cell_length_b                   17.6756(3)
_cell_length_c                   13.3597(2)
_cell_measurement_reflns_used    5131
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.94
_cell_measurement_theta_min      2.35
_cell_volume                     2346.02(7)
_computing_cell_refinement       'Bruker SMART (Bruker, 2004)'
_computing_data_collection       'Bruker SMART (Bruker, 2004)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL V. 6.14 (Bruker, 2004)'
_computing_publication_material  'Bruker SHELXTL V. 6.14 (Bruker, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13799
_diffrn_reflns_theta_full        32.57
_diffrn_reflns_theta_max         32.57
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    6.046
_exptl_absorpt_correction_T_max  0.5640
_exptl_absorpt_correction_T_min  0.4503
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular_prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.299
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         8487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0392P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                5675
_reflns_number_total             8487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1008633_si_009.cif
_cod_data_source_block           jja03n
_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_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4063698