Chlorido(η^4^-1,5-cyclooctadiene)[(pentafluoroethyl)diphenylphosphane]iridium(I)
Choate, Michelle M.; Peters, R. Gregory; Baughman, Russell G.; Acta Crystallographica Section E 67 (2011) m72–; doi:10.1107/S160053681005141X

data_2228651
_publ_section_title
;
 Chlorido(\h^4^-1,5-cyclooctadiene)[(pentafluoroethyl)diphenylphosphane]iridium(I)
;
_journal_coeditor_code           BQ2260
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m72
_journal_paper_doi               10.1107/S160053681005141X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ir Cl (C8 H12) (C14 H10 F5 P)]'
_chemical_formula_moiety         'C22 H22 Cl F5 Ir P'
_chemical_formula_sum            'C22 H22 Cl F5 Ir P'
_chemical_formula_weight         640.02
_chemical_name_systematic
;
Chlorido(\h^4^-cycloocta-1,5-
diene)[(pentafluoroethyl)diphenylphosphane]iridium(I)
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.579(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5498(5)
_cell_length_b                   14.9824(7)
_cell_length_c                   13.9885(7)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.72
_cell_measurement_theta_min      11.02
_cell_volume                     2203.98(18)
_computing_cell_refinement
;
XSCANS (Bruker, 1996)
;
_computing_data_collection
;
XSCANS (Bruker, 1996)
;
_computing_data_reduction        'XSCANS (Bruker, 1996)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL/PC and SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Bruker P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6244
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.300
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_correction_T_min  0.155
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(<i>XSHELL</i>; Bruker, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.115
_refine_diff_density_max         1.078
_refine_diff_density_min         -1.305
_refine_ls_extinction_coef       0.00082(14)
_refine_ls_extinction_expression
<i>F</i>~c~*=k<i>F</i>~c~[1+0.001x<i>F</i>~c~^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+4.9533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                3583
_reflns_number_total             5014
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bq2260.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228651
_cod_database_fobs_code          2228651