#------------------------------------------------------------------------------
#$Date: 2015-12-09 16:06:22 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171172 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/59/7035909.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7035909
loop_
_publ_author_name
'Yuan, Jian'
'Bourgeois, Cheryl J.'
'Rheingold, Arnold L.'
'Hughes, Russell P.'
_publ_section_title
;
 Synthesis, structure, and reactivity of iridium perfluorocarbene
 complexes: regio- and stereo-specific addition of HCl across a metal
 carbon double bond.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19528
_journal_page_last               19542
_journal_paper_doi               10.1039/c5dt02275d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C18 H15 F6 Ir O'
_chemical_formula_sum            'C18 H15 F6 Ir O'
_chemical_formula_weight         553.50
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-06-02
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-06-13 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.596(6)
_cell_length_b                   10.887(3)
_cell_length_c                   8.594(3)
_cell_measurement_reflns_used    6172
_cell_measurement_temperature    208.15
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.61
_cell_volume                     1739.9(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      208.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8271
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.097
_diffrn_reflns_theta_min         2.190
_exptl_absorpt_coefficient_mu    7.738
_exptl_absorpt_correction_T_max  0.293
_exptl_absorpt_correction_T_min  0.111
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.113
_exptl_crystal_description       blade
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.570
_refine_diff_density_min         -2.064
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0215
_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/[σ²(Fo²)+(0.0361P)²+0.4113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1928
_reflns_number_total             2094
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02275d2.cif
_cod_data_source_block           rph412a
_cod_depositor_comments
'Adding full bibliography for 7035903--7035909.cif.'
_cod_original_cell_volume        1739.8(9)
_cod_database_code               7035909
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.613
_shelx_estimated_absorpt_t_min   0.307
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ir1 Ir 0.29291(2) 0.2500 -0.35500(2) 0.02620(8) Uani 1 2 d S T P
F1 F 0.24366(14) 0.2500 -0.0374(3) 0.0512(7) Uani 1 2 d S T P
F2 F 0.37126(11) 0.03363(18) -0.0298(3) 0.0565(5) Uani 1 1 d . . .
F3 F 0.48563(14) 0.0344(2) 0.1593(2) 0.0648(7) Uani 1 1 d . . .
F4 F 0.54471(14) 0.2500 0.2527(3) 0.0665(10) Uani 1 2 d S T P
O1 O 0.1307(2) 0.2500 -0.3387(4) 0.0630(13) Uani 1 2 d S T P
C1 C 0.4045(2) 0.2500 -0.4470(5) 0.0302(8) Uani 1 2 d S T P
C2 C 0.36907(14) 0.1428(3) -0.5085(3) 0.0315(6) Uani 1 1 d . . .
C3 C 0.31081(16) 0.1839(3) -0.6039(3) 0.0308(6) Uani 1 1 d . . .
C4 C 0.4746(3) 0.2500 -0.3572(6) 0.0444(12) Uani 1 2 d S T P
H4A H 0.515(3) 0.2500 -0.425(7) 0.067 Uiso 1 2 d RS T P
H4B H 0.479(2) 0.180(4) -0.300(5) 0.067 Uiso 1 1 d R . .
C5 C 0.39102(18) 0.0119(3) -0.4838(4) 0.0443(8) Uani 1 1 d . . .
H5A H 0.4284 -0.0097 -0.5575 0.066 Uiso 1 1 calc GR . .
H5B H 0.3498 -0.0413 -0.4993 0.066 Uiso 1 1 calc GR . .
H5C H 0.4090 0.0019 -0.3787 0.066 Uiso 1 1 calc GR . .
C6 C 0.26040(18) 0.1032(3) -0.6935(4) 0.0440(8) Uani 1 1 d . . .
H6A H 0.2807 0.0860 -0.7951 0.066 Uiso 1 1 calc GR . .
H6B H 0.2146 0.1446 -0.7058 0.066 Uiso 1 1 calc GR . .
H6C H 0.2533 0.0268 -0.6375 0.066 Uiso 1 1 calc GR . .
C7 C 0.1938(3) 0.2500 -0.3376(6) 0.0437(12) Uani 1 2 d S T P
C8 C 0.3015(2) 0.2500 -0.1397(5) 0.0328(10) Uani 1 2 d S T P
C9 C 0.3674(2) 0.2500 -0.0384(5) 0.0334(9) Uani 1 2 d S T P
C10 C 0.39855(16) 0.1422(3) 0.0132(4) 0.0389(7) Uani 1 1 d . . .
C11 C 0.45774(18) 0.1410(3) 0.1102(4) 0.0443(8) Uani 1 1 d . . .
C12 C 0.4877(3) 0.2500 0.1577(5) 0.0460(12) Uani 1 2 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Ir1 C2 37.50(9) . .
C1 Ir1 C2 37.50(9) . 7_565
C1 Ir1 C3 61.96(12) . .
C1 Ir1 C3 61.96(12) . 7_565
C2 Ir1 C2 62.16(14) . 7_565
C2 Ir1 C3 36.70(11) . .
C2 Ir1 C3 36.70(11) 7_565 7_565
C2 Ir1 C3 61.59(10) 7_565 .
C2 Ir1 C3 61.59(10) . 7_565
C3 Ir1 C3 36.80(16) 7_565 .
C7 Ir1 C1 163.80(18) . .
C7 Ir1 C2 132.21(13) . 7_565
C7 Ir1 C2 132.21(13) . .
C7 Ir1 C3 102.79(16) . .
C7 Ir1 C3 102.79(16) . 7_565
C7 Ir1 C8 90.3(2) . .
C8 Ir1 C1 105.90(17) . .
C8 Ir1 C2 121.84(13) . 7_565
C8 Ir1 C2 121.84(13) . .
C8 Ir1 C3 157.15(11) . .
C8 Ir1 C3 157.15(11) . 7_565
C2 C1 Ir1 72.72(18) . .
C2 C1 Ir1 72.72(18) 7_565 .
C2 C1 C2 108.2(3) 7_565 .
C2 C1 C4 125.51(17) 7_565 .
C2 C1 C4 125.51(17) . .
C4 C1 Ir1 128.5(3) . .
C1 C2 Ir1 69.78(18) . .
C1 C2 C5 126.4(3) . .
C3 C2 Ir1 72.45(16) . .
C3 C2 C1 107.7(3) . .
C3 C2 C5 125.8(3) . .
C5 C2 Ir1 125.4(2) . .
C2 C3 Ir1 70.85(16) . .
C2 C3 C3 108.21(17) . 7_565
C2 C3 C6 125.9(3) . .
C3 C3 Ir1 71.60(8) 7_565 .
C3 C3 C6 125.89(19) 7_565 .
C6 C3 Ir1 125.2(2) . .
O1 C7 Ir1 174.9(4) . .
F1 C8 Ir1 124.3(3) . .
F1 C8 C9 105.4(3) . .
C9 C8 Ir1 130.3(3) . .
C10 C9 C8 121.83(19) . .
C10 C9 C8 121.83(19) 7_565 .
C10 C9 C10 116.3(4) . 7_565
F2 C10 C9 120.2(3) . .
F2 C10 C11 117.5(3) . .
C11 C10 C9 122.4(3) . .
F3 C11 C10 120.4(3) . .
F3 C11 C12 119.9(3) . .
C12 C11 C10 119.7(3) . .
F4 C12 C11 120.2(2) . .
F4 C12 C11 120.2(2) . 7_565
C11 C12 C11 119.6(4) . 7_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C1 2.221(4) .
Ir1 C2 2.260(3) 7_565
Ir1 C2 2.260(3) .
Ir1 C3 2.281(3) 7_565
Ir1 C3 2.281(3) .
Ir1 C7 1.850(5) .
Ir1 C8 1.857(4) .
F1 C8 1.390(5) .
F2 C10 1.338(4) .
F3 C11 1.340(4) .
F4 C12 1.338(5) .
O1 C7 1.172(6) .
C1 C2 1.441(4) 7_565
C1 C2 1.441(4) .
C1 C4 1.515(6) .
C2 C3 1.430(4) .
C2 C5 1.498(4) .
C3 C3 1.440(6) 7_565
C3 C6 1.498(4) .
C8 C9 1.503(6) .
C9 C10 1.382(4) .
C9 C10 1.382(4) 7_565
C10 C11 1.381(4) .
C11 C12 1.373(4) .
C12 C11 1.373(4) 7_565
