#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/48/4074835.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_4074835
loop_
_publ_author_name
'Zhang, Lei'
'Brookhart, Maurice'
'White, Peter S.'
_publ_section_title
;
 Synthesis, Characterization, and Ethylene Polymerization Activities of
 Neutral Nickel(II) Complexes Derived from Anilino-Substituted Enone
 Ligands Bearing Trifluoromethyl and Trifluoroacetyl Substituents
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1868
_journal_paper_doi               10.1021/om050931p
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C15 H13 F6 N O2 '
_chemical_formula_sum            'C15 H13 F6 N O2'
_chemical_formula_weight         353.26
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.083(6)
_cell_angle_beta                 78.299(6)
_cell_angle_gamma                81.459(7)
_cell_formula_units_Z            2
_cell_length_a                   7.7190(12)
_cell_length_b                   9.4574(15)
_cell_length_c                   11.3047(17)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.50
_cell_volume                     776.8(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT/NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      173
_diffrn_measurement_device       'Bruker SMART 1K'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17608
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.15
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       block
_exptl_crystal_F_000             360.36
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.37
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         2832
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     1/(σ²(F)+0.0002F²)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.053
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          2833
_reflns_number_total             3771
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            om050931psi20051028_041253.cif
_cod_data_source_block           c05204
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        776.82(21)
_cod_original_formula_sum        'C15 H13 F6 N O2 '
_cod_database_code               4074835
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
C1 0.76227(20) 0.53170(19) 0.55722(14) 0.0318(9) Uani C
C2 0.72249(22) 0.55398(21) 0.43826(15) 0.0362(10) Uani C
C3 0.71556(23) 0.43670(22) 0.38847(15) 0.0389(10) Uani C
C4 0.74590(24) 0.29503(23) 0.45611(16) 0.0412(11) Uani C
C5 0.79009(23) 0.26560(20) 0.57449(15) 0.0368(9) Uani C
C6 0.79630(20) 0.38683(19) 0.62266(13) 0.0304(9) Uani C
N7 0.85013(19) 0.35961(16) 0.74283(12) 0.0324(8) Uani N
C8 0.74769(20) 0.32116(16) 0.85215(13) 0.0261(8) Uani C
C9 0.82293(19) 0.28254(16) 0.96257(13) 0.0241(7) Uani C
C10 0.69859(20) 0.23995(17) 1.08172(13) 0.0270(8) Uani C
C11 0.71381(24) 0.07676(19) 1.15246(14) 0.0357(9) Uani C
C12 1.00640(20) 0.29075(16) 0.95615(13) 0.0257(8) Uani C
C13 1.08541(21) 0.26642(17) 1.07571(14) 0.0289(8) Uani C
C14 0.7663(3) 0.65951(23) 0.61295(19) 0.0441(11) Uani C
C15 0.8292(4) 0.11019(25) 0.64614(22) 0.0567(15) Uani C
C16 0.55281(22) 0.31882(21) 0.85678(16) 0.0326(9) Uani C
O17 0.57460(16) 0.31743(13) 1.12171(10) 0.0415(7) Uani O
F18 0.87444(14) 0.00625(11) 1.13010(10) 0.0463(6) Uani F
F19 0.60072(16) 0.00874(12) 1.11598(11) 0.0554(7) Uani F
F20 0.66854(19) 0.05950(13) 1.27468(9) 0.0620(8) Uani F
O21 1.11707(14) 0.32439(13) 0.86040(9) 0.0348(7) Uani O
F22 1.20442(13) 0.14875(11) 1.08783(9) 0.0422(5) Uani F
F23 0.96471(13) 0.24897(11) 1.18051(8) 0.0408(6) Uani F
F24 1.16980(14) 0.38142(11) 1.07052(9) 0.0451(6) Uani F
H2 0.7031(22) 0.6489(20) 0.3919(16) 0.034(5) Uiso H
H3 0.6865(23) 0.4544(20) 0.3078(17) 0.044(5) Uiso H
H4 0.742(3) 0.2189(24) 0.4212(19) 0.058(6) Uiso H
H7 0.963(3) 0.3644(20) 0.7444(17) 0.043(5) Uiso H
H14a 0.679(3) 0.6531(22) 0.6925(20) 0.056(6) Uiso H
H14b 0.879(3) 0.6559(23) 0.6367(19) 0.063(6) Uiso H
H14c 0.747(3) 0.755(3) 0.5538(24) 0.079(7) Uiso H
H15a 0.842(4) 0.041(3) 0.603(3) 0.105(10) Uiso H
H15b 0.737(4) 0.081(3) 0.720(3) 0.095(9) Uiso H
H15c 0.945(4) 0.097(3) 0.6701(25) 0.097(10) Uiso H
H16a 0.528(3) 0.3183(22) 0.7755(19) 0.055(6) Uiso H
H16b 0.505(3) 0.2262(24) 0.9081(20) 0.060(6) Uiso H
H16c 0.488(3) 0.4053(22) 0.8836(17) 0.051(6) Uiso H
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.003 0.002 'International Tables Vol. IV Table 2.2B'
H 0.000 0.000 'International Tables Vol. IV Table 2.2B'
F 0.017 0.010 'International Tables Vol. IV Table 2.2B'
N 0.006 0.003 'International Tables Vol. IV Table 2.2B'
O 0.011 0.006 'International Tables Vol. IV Table 2.2B'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) C(1) C(6) 117.43(15)
C(2) C(1) C(14) 121.14(16)
C(6) C(1) C(14) 121.42(15)
C(1) C(2) C(3) 121.00(17)
C(1) C(2) H(2) 119.2(10)
C(3) C(2) H(2) 119.8(10)
C(2) C(3) C(4) 120.31(15)
C(2) C(3) H(3) 119.6(11)
C(4) C(3) H(3) 120.1(11)
C(3) C(4) C(5) 121.38(17)
C(3) C(4) H(4) 119.0(13)
C(5) C(4) H(4) 119.6(13)
C(4) C(5) C(6) 117.03(16)
C(4) C(5) C(15) 121.04(17)
C(6) C(5) C(15) 121.94(16)
C(1) C(6) C(5) 122.81(14)
C(1) C(6) N(7) 118.97(14)
C(5) C(6) N(7) 118.14(14)
C(6) N(7) C(8) 126.15(13)
C(6) N(7) H(7) 117.9(12)
C(8) N(7) H(7) 115.8(12)
N(7) C(8) C(9) 120.03(14)
N(7) C(8) C(16) 118.68(13)
C(9) C(8) C(16) 121.30(13)
C(8) C(9) C(10) 116.63(13)
C(8) C(9) C(12) 120.25(13)
C(10) C(9) C(12) 123.08(13)
C(9) C(10) C(11) 117.44(13)
C(9) C(10) O(17) 125.73(14)
C(11) C(10) O(17) 116.33(14)
C(10) C(11) F(18) 114.06(13)
C(10) C(11) F(19) 107.71(14)
C(10) C(11) F(20) 112.57(13)
F(18) C(11) F(19) 107.26(13)
F(18) C(11) F(20) 107.52(14)
F(19) C(11) F(20) 107.40(14)
C(9) C(12) C(13) 120.72(12)
C(9) C(12) O(21) 126.36(13)
C(13) C(12) O(21) 112.80(13)
C(12) C(13) F(22) 111.20(12)
C(12) C(13) F(23) 114.30(12)
C(12) C(13) F(24) 109.82(12)
F(22) C(13) F(23) 107.25(12)
F(22) C(13) F(24) 106.97(13)
F(23) C(13) F(24) 106.96(12)
C(1) C(14) H(14a) 111.0(11)
C(1) C(14) H(14b) 110.4(13)
C(1) C(14) H(14c) 112.0(14)
H(14a) C(14) H(14b) 104.3(17)
H(14a) C(14) H(14c) 111.3(18)
H(14b) C(14) H(14c) 107.5(19)
C(5) C(15) H(15a) 115.6(18)
C(5) C(15) H(15b) 112.5(16)
C(5) C(15) H(15c) 110.5(16)
H(15a) C(15) H(15b) 106.2(23)
H(15a) C(15) H(15c) 100.9(24)
H(15b) C(15) H(15c) 110.5(22)
C(8) C(16) H(16a) 110.9(12)
C(8) C(16) H(16b) 114.1(12)
C(8) C(16) H(16c) 109.3(11)
H(16a) C(16) H(16b) 100.8(16)
H(16a) C(16) H(16c) 109.7(16)
H(16b) C(16) H(16c) 111.8(16)
C(11) F(18) F(19) 36.58(8)
C(11) F(18) F(20) 36.26(8)
F(19) F(18) F(20) 60.18(6)
C(11) F(19) F(18) 36.16(9)
C(11) F(19) F(20) 36.11(8)
F(18) F(19) F(20) 59.76(5)
C(11) F(20) F(18) 36.22(9)
C(11) F(20) F(19) 36.49(8)
F(18) F(20) F(19) 60.05(5)
C(13) F(22) F(23) 36.53(7)
C(13) F(22) F(24) 36.53(8)
F(23) F(22) F(24) 60.07(5)
C(13) F(23) F(22) 36.22(8)
C(13) F(23) F(24) 36.38(7)
F(22) F(23) F(24) 59.71(5)
C(13) F(24) F(22) 36.50(8)
C(13) F(24) F(23) 36.66(7)
F(22) F(24) F(23) 60.22(5)
C(14) H(14a) H(14b) 36.9(11)
C(14) H(14b) H(14a) 38.8(11)
C(15) H(15a) H(15b) 39.0(16)
C(15) H(15a) H(15c) 41.3(18)
H(15b) H(15a) H(15c) 66.0(20)
C(15) H(15b) H(15a) 34.9(15)
C(15) H(15c) H(15a) 37.8(16)
C(16) H(16a) H(16b) 40.1(11)
C(16) H(16b) H(16a) 39.2(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.3963(22)
C(1) C(6) 1.3941(24)
C(1) C(14) 1.507(3)
C(2) C(3) 1.379(3)
C(2) H(2) 0.923(18)
C(3) C(4) 1.374(3)
C(3) H(3) 0.951(19)
C(4) C(5) 1.3963(23)
C(4) H(4) 0.912(23)
C(5) C(6) 1.4006(24)
C(5) C(15) 1.504(3)
C(6) N(7) 1.4497(19)
N(7) C(8) 1.3200(19)
N(7) H(7) 0.881(19)
C(8) C(9) 1.4231(20)
C(8) C(16) 1.4978(22)
C(9) C(10) 1.4862(20)
C(9) C(12) 1.4160(21)
C(10) C(11) 1.5440(23)
C(10) O(17) 1.2017(19)
C(11) F(18) 1.3266(21)
C(11) F(19) 1.3399(20)
C(11) F(20) 1.3277(18)
C(12) C(13) 1.5440(20)
C(12) O(21) 1.2373(18)
C(13) F(22) 1.3304(19)
C(13) F(23) 1.3403(17)
C(13) F(24) 1.3315(18)
C(14) H(14a) 1.001(22)
C(14) H(14b) 0.958(23)
C(14) H(14c) 0.99(3)
C(15) H(15a) 0.90(3)
C(15) H(15b) 0.99(3)
C(15) H(15c) 0.97(3)
C(16) H(16a) 0.976(21)
C(16) H(16b) 0.994(22)
C(16) H(16c) 0.978(21)
F(18) F(19) 2.1472(16)
F(18) F(20) 2.1409(16)
F(19) F(20) 2.1500(16)
F(22) F(23) 2.1504(14)
F(22) F(24) 2.1393(14)
F(23) F(24) 2.1471(14)
H(14a) H(14b) 1.55(3)
H(15a) H(15b) 1.51(4)
H(15a) H(15c) 1.44(4)
H(16a) H(16b) 1.52(3)
