Acceptor (CF(3))PCPH pincer reactivity with (PPh(3))(3)Ir(CO)H.
Adams, Jeramie J.; Arulsamy, Navamoney; Roddick, Dean M.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 10014–10019; doi:10.1039/c1dt10952a

data_7016893
_publ_section_title
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 Acceptor (CF(3))PCPH pincer reactivity with (PPh(3))(3)Ir(CO)H.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10014
_journal_page_last               10019
_journal_paper_doi               10.1039/c1dt10952a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C124 H96 F48 Ir4 O4 P12'
_chemical_formula_sum            'C124 H96 F48 Ir4 O4 P12'
_chemical_formula_weight         3702.45
_chemical_name_common            '[(?-CF3PCPH)Ir(H)(CO)(PPh3)]4'
_chemical_name_systematic
;

?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 117.509(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.067(2)
_cell_length_b                   12.4089(8)
_cell_length_c                   37.446(3)
_cell_measurement_reflns_used    7023
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      2.57
_cell_volume                     14452.1(17)
_computing_cell_refinement       'Bruker APEX2 V. 2.2 (Bruker AXS Inc, 2007)'
_computing_data_collection       'Bruker APEX2 V. 2.2 (Bruker AXS Inc, 2007)'
_computing_data_reduction
'Bruker SAINT V. 7.34a (Bruker AXS Inc, 2007)'
_computing_molecular_graphics    'Bruker SHELXTL V. 6.14 (Bruker, 2001)'
_computing_publication_material  'Bruker SHELXTL V. 6.14 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(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  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            42695
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    3.914
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular_prism
_exptl_crystal_F_000             7168
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.942
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         14702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                11014
_reflns_number_total             14702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10952a.txt
_cod_data_source_block           jja94a
_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        14451.9(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7016893