#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:44:54 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178532 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/37/4063713.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_4063713
loop_
_publ_author_name
'Adams, Jeramie J.'
'Arulsamy, Navamoney'
'Roddick, Dean M.'
_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         'C14 H10 F12 I Ir O P2'
_chemical_formula_sum            'C14 H10 F12 I Ir O P2'
_chemical_formula_weight         803.26
_chemical_name_common            (CF3PCP)Ir(CO)(I)(CH3)
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.0414(3)
_cell_length_b                   15.3728(3)
_cell_length_c                   16.6881(3)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.74
_cell_measurement_theta_min      2.75
_cell_volume                     4115.31(13)
_computing_cell_refinement       'Bruker SMART (Bruker, 2001)'
_computing_data_collection       'Bruker SMART (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2001)'
_computing_molecular_graphics    'Bruker SHELXTL V. 6.10 (Bruker, 2001)'
_computing_publication_material  'Bruker SHELXTL V. 6.10 (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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34415
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    8.256
_exptl_absorpt_correction_T_max  0.4039
_exptl_absorpt_correction_T_min  0.2404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    2.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular_prism
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         6831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0187P)²+3.3104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                5484
_reflns_number_total             6831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100864g_si_013.cif
_cod_data_source_block           jja55
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_sg_symbol_H-M      Pbca
_cod_database_code               4063713
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.278986(7) 0.647139(7) 0.358028(6) 0.01561(3) Uani 1 1 d . . .
I1 I 0.202491(14) 0.548892(15) 0.238822(13) 0.03065(6) Uani 1 1 d . . .
P1 P 0.38701(5) 0.66198(5) 0.27165(5) 0.01994(15) Uani 1 1 d . A .
P2 P 0.20249(5) 0.58831(5) 0.45885(5) 0.02140(15) Uani 1 1 d . . .
C1 C 0.35501(18) 0.54201(17) 0.39203(17) 0.0183(5) Uani 1 1 d . . .
C13 C 0.21549(19) 0.7519(2) 0.3294(2) 0.0255(6) Uani 1 1 d . . .
C14 C 0.3402(2) 0.7223(2) 0.4504(2) 0.0244(6) Uani 1 1 d . . .
H14A H 0.371(3) 0.688(3) 0.475(2) 0.042(12) Uiso 1 1 d . . .
H14B H 0.307(2) 0.741(2) 0.481(2) 0.031(10) Uiso 1 1 d . . .
H14C H 0.368(2) 0.766(3) 0.430(2) 0.042(11) Uiso 1 1 d . . .
O1 O 0.18468(16) 0.81362(16) 0.31342(16) 0.0383(6) Uani 1 1 d . . .
C2 C 0.34473(19) 0.50112(19) 0.46699(17) 0.0211(6) Uani 1 1 d . . .
C3 C 0.3957(2) 0.4327(2) 0.4904(2) 0.0274(7) Uani 1 1 d . . .
H3A H 0.3870 0.4051 0.5406 0.033 Uiso 1 1 calc R . .
C4 C 0.4589(2) 0.4051(2) 0.4407(2) 0.0305(7) Uani 1 1 d . . .
H4A H 0.4939 0.3586 0.4571 0.037 Uiso 1 1 calc R . .
C5 C 0.4720(2) 0.4442(2) 0.3672(2) 0.0272(7) Uani 1 1 d . . .
H5A H 0.5161 0.4250 0.3335 0.033 Uiso 1 1 calc R . .
C6 C 0.42018(19) 0.51195(19) 0.34269(18) 0.0224(6) Uani 1 1 d . . .
C7 C 0.4333(2) 0.5552(2) 0.26170(19) 0.0268(7) Uani 1 1 d . . .
H7A H 0.4056 0.5216 0.2187 0.032 Uiso 1 1 calc R . .
H7B H 0.4935 0.5598 0.2492 0.032 Uiso 1 1 calc R . .
C8 C 0.3731(2) 0.7078(2) 0.1674(2) 0.0317(8) Uani 1 1 d . . .
F8A F 0.3667(7) 0.7924(3) 0.1687(3) 0.053(3) Uani 0.537(19) 1 d P A 1
F8B F 0.4388(5) 0.6906(8) 0.1200(3) 0.060(4) Uani 0.537(19) 1 d P A 1
F8C F 0.3097(6) 0.6762(8) 0.1285(5) 0.060(3) Uani 0.537(19) 1 d P A 1
F8D F 0.3545(12) 0.6494(5) 0.1173(4) 0.066(4) Uani 0.463(19) 1 d P A 2
F8E F 0.4355(7) 0.7519(10) 0.1423(5) 0.087(6) Uani 0.463(19) 1 d P A 2
F8F F 0.3071(10) 0.7634(9) 0.1690(4) 0.082(6) Uani 0.463(19) 1 d P A 2
C9 C 0.4791(2) 0.7307(2) 0.3019(2) 0.0306(7) Uani 1 1 d . . .
F9A F 0.51016(13) 0.70142(14) 0.37083(13) 0.0410(5) Uani 1 1 d . A .
F9B F 0.45832(13) 0.81399(13) 0.31161(13) 0.0399(5) Uani 1 1 d . A .
F9C F 0.54040(13) 0.72766(17) 0.24829(14) 0.0529(7) Uani 1 1 d . A .
C10 C 0.2771(2) 0.5339(2) 0.52274(18) 0.0272(7) Uani 1 1 d . . .
H10A H 0.3005 0.5749 0.5626 0.033 Uiso 1 1 calc R . .
H10B H 0.2505 0.4849 0.5515 0.033 Uiso 1 1 calc R . .
C11 C 0.1347(3) 0.6554(3) 0.5275(2) 0.0388(9) Uani 1 1 d . . .
F11A F 0.16741(17) 0.73211(17) 0.54211(17) 0.0673(8) Uani 1 1 d . . .
F11B F 0.06100(17) 0.6690(2) 0.49629(18) 0.0730(9) Uani 1 1 d . . .
F11C F 0.1236(2) 0.6191(2) 0.59833(17) 0.0946(12) Uani 1 1 d . . .
C12 C 0.1256(2) 0.4979(2) 0.4395(2) 0.0333(8) Uani 1 1 d . . .
F12A F 0.06235(12) 0.52219(15) 0.39320(13) 0.0437(5) Uani 1 1 d . . .
F12B F 0.16464(14) 0.43102(13) 0.40579(15) 0.0462(6) Uani 1 1 d . . .
F12C F 0.09281(15) 0.46927(17) 0.50872(14) 0.0548(7) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C13 Ir1 C1 175.16(12)
C13 Ir1 C14 88.33(14)
C1 Ir1 C14 87.41(12)
C13 Ir1 P1 99.17(9)
C1 Ir1 P1 78.79(8)
C14 Ir1 P1 92.99(11)
C13 Ir1 P2 103.09(9)
C1 Ir1 P2 78.89(8)
C14 Ir1 P2 86.00(10)
P1 Ir1 P2 157.67(3)
C13 Ir1 I1 92.44(9)
C1 Ir1 I1 91.81(7)
C14 Ir1 I1 179.08(11)
P1 Ir1 I1 86.39(2)
P2 Ir1 I1 94.31(2)
C7 P1 C9 102.21(16)
C7 P1 C8 107.57(15)
C9 P1 C8 97.46(16)
C7 P1 Ir1 106.32(11)
C9 P1 Ir1 119.04(11)
C8 P1 Ir1 122.22(12)
C10 P2 C12 101.14(16)
C10 P2 C11 106.04(16)
C12 P2 C11 97.48(18)
C10 P2 Ir1 105.28(11)
C12 P2 Ir1 121.33(12)
C11 P2 Ir1 122.94(12)
C6 C1 C2 117.3(3)
C6 C1 Ir1 121.7(2)
C2 C1 Ir1 121.0(2)
O1 C13 Ir1 175.4(3)
Ir1 C14 H14A 107(3)
Ir1 C14 H14B 111(3)
H14A C14 H14B 108(4)
Ir1 C14 H14C 111(3)
H14A C14 H14C 112(4)
H14B C14 H14C 107(4)
C3 C2 C1 121.3(3)
C3 C2 C10 120.0(3)
C1 C2 C10 118.7(3)
C4 C3 C2 119.8(3)
C4 C3 H3A 120.1
C2 C3 H3A 120.1
C3 C4 C5 120.9(3)
C3 C4 H4A 119.6
C5 C4 H4A 119.6
C4 C5 C6 119.6(3)
C4 C5 H5A 120.2
C6 C5 H5A 120.2
C5 C6 C1 121.1(3)
C5 C6 C7 120.3(3)
C1 C6 C7 118.6(3)
C6 C7 P1 104.9(2)
C6 C7 H7A 110.8
P1 C7 H7A 110.8
C6 C7 H7B 110.8
P1 C7 H7B 110.8
H7A C7 H7B 108.8
F8D C8 F8E 110.2(7)
F8D C8 F8C 38.7(4)
F8E C8 F8C 130.2(5)
F8D C8 F8A 134.5(6)
F8E C8 F8A 62.5(6)
F8C C8 F8A 108.5(6)
F8D C8 F8B 69.9(6)
F8E C8 F8B 45.4(5)
F8C C8 F8B 104.2(5)
F8A C8 F8B 105.5(5)
F8D C8 F8F 106.0(7)
F8E C8 F8F 106.3(7)
F8C C8 F8F 68.6(6)
F8A C8 F8F 46.5(5)
F8B C8 F8F 138.1(5)
F8D C8 P1 111.9(4)
F8E C8 P1 114.0(4)
F8C C8 P1 114.4(4)
F8A C8 P1 111.5(3)
F8B C8 P1 112.1(3)
F8F C8 P1 107.9(3)
F9C C9 F9A 107.0(3)
F9C C9 F9B 107.5(3)
F9A C9 F9B 108.3(3)
F9C C9 P1 112.3(2)
F9A C9 P1 109.6(2)
F9B C9 P1 112.0(2)
C2 C10 P2 105.4(2)
C2 C10 H10A 110.7
P2 C10 H10A 110.7
C2 C10 H10B 110.7
P2 C10 H10B 110.7
H10A C10 H10B 108.8
F11B C11 F11A 107.0(3)
F11B C11 F11C 107.6(3)
F11A C11 F11C 105.6(4)
F11B C11 P2 111.4(3)
F11A C11 P2 111.9(3)
F11C C11 P2 113.0(3)
F12A C12 F12B 109.4(3)
F12A C12 F12C 107.1(3)
F12B C12 F12C 107.2(3)
F12A C12 P2 113.1(2)
F12B C12 P2 109.5(2)
F12C C12 P2 110.5(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ir1 C13 1.965(3)
Ir1 C1 2.103(3)
Ir1 C14 2.163(3)
Ir1 P1 2.2655(8)
Ir1 P2 2.2704(8)
Ir1 I1 2.7828(2)
P1 C7 1.810(3)
P1 C9 1.885(3)
P1 C8 1.890(3)
P2 C10 1.808(3)
P2 C12 1.887(4)
P2 C11 1.887(4)
C1 C6 1.409(4)
C1 C2 1.410(4)
C13 O1 1.102(4)
C14 H14A 0.83(4)
C14 H14B 0.79(4)
C14 H14C 0.88(4)
C2 C3 1.388(4)
C2 C10 1.515(4)
C3 C4 1.377(5)
C3 H3A 0.9500
C4 C5 1.382(5)
C4 H4A 0.9500
C5 C6 1.393(4)
C5 H5A 0.9500
C6 C7 1.521(4)
C7 H7A 0.9900
C7 H7B 0.9900
C8 F8D 1.262(9)
C8 F8E 1.279(7)
C8 F8C 1.301(8)
C8 F8A 1.306(6)
C8 F8B 1.344(6)
C8 F8F 1.362(8)
C9 F9C 1.331(4)
C9 F9A 1.332(4)
C9 F9B 1.332(4)
C10 H10A 0.9900
C10 H10B 0.9900
C11 F11B 1.309(5)
C11 F11A 1.313(5)
C11 F11C 1.319(4)
C12 F12A 1.328(4)
C12 F12B 1.329(4)
C12 F12C 1.344(4)
