The reactivity of an iridaphosphirene complex, [Ir{?C(But)P(Cy)}(CO)(PPh3)2], Cy = cyclohexyl, toward electrophiles
Brym, Markus; Jones, Cameron; Waugh, Mark; Dalton Transactions  (2003) 2889–; doi:10.1039/b304076n

data_7013085
_publ_section_title
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 The reactivity of an iridaphosphirene complex,
 [Ir{?C(But)P(Cy)}(CO)(PPh3)2], Cy = cyclohexyl, toward electrophiles
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2889
_journal_paper_doi               10.1039/b304076n
_journal_year                    2003
_chemical_formula_sum            'C49 H51 F3 Ir O4 P3 S'
_chemical_formula_weight         1078.07
_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                 97.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.616(3)
_cell_length_b                   15.143(3)
_cell_length_c                   18.633(4)
_cell_measurement_temperature    150(2)
_cell_volume                     4650.4(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.1318
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59497
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    3.074
_exptl_absorpt_correction_T_max  0.8415
_exptl_absorpt_correction_T_min  0.6885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related 
measurements Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.820
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.00099(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8076
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0000P)^2^+34.4522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                6447
_reflns_number_total             8076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304076n.txt
_cod_data_source_block           compound_5a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '1502)' was changed to '150(2)' -
precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7013085