Acceptor PCP Pincer Iridium(I) Chemistry: Stabilization of Nonmeridional PCP Coordination Geometries
Adams, Jeramie J.; Arulsamy, Navamoney; Roddick, Dean M.; Organometallics 30 (2011) 697–; doi:10.1021/om100864g

data_4063709
_publ_section_title
;
 Acceptor PCP Pincer Iridium(I) Chemistry: Stabilization of Nonmeridional
 PCP Coordination Geometries
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              697
_journal_paper_doi               10.1021/om100864g
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C12 H8 Cl2 F12 Ir P2, C6 H16 N'
_chemical_formula_sum            'C18 H24 Cl2 F12 Ir N P2'
_chemical_formula_weight         807.42
_chemical_name_common            (CF3PCP)Ir(H)(Cl)2-NEt3H+
_chemical_name_systematic
; 
 ? 
;
_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                 103.331(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.8697(3)
_cell_length_b                   19.7321(4)
_cell_length_c                   18.6739(3)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      35.54
_cell_measurement_theta_min      2.50
_cell_volume                     5331.48(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            84230
_diffrn_reflns_theta_full        32.58
_diffrn_reflns_theta_max         32.58
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    5.422
_exptl_absorpt_correction_T_max  0.5008
_exptl_absorpt_correction_T_min  0.3171
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         6.675
_refine_diff_density_min         -1.678
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         19354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+10.3858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                14794
_reflns_number_total             19354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100864g_si_013.cif
_cod_data_source_block           jja101n
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5331.48(17)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4063709