#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:02:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180220 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/06/7110673.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7110673
loop_
_publ_author_name
'Dai, Chaoyang'
'Nguyen, Paul'
'Marder, Todd B.'
'Marder, Todd B.'
'Scott, Andrew J.'
'Clegg, William'
'Viney, Christopher'
'Viney, Christopher'
_publ_section_title
;
 Control of single crystal structure and liquid crystal phase behaviour
 via arene--perfluoroarene interactions†
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2493
_journal_paper_doi               10.1039/a906199a
_journal_year                    1999
_chemical_formula_sum            'C44 H14 F14'
_chemical_formula_weight         808.55
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                96.044(3)
_cell_angle_beta                 99.102(3)
_cell_angle_gamma                96.538(3)
_cell_formula_units_Z            1
_cell_length_a                   6.0932(7)
_cell_length_b                   7.5393(9)
_cell_length_c                   19.114(2)
_cell_measurement_reflns_used    2327
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.17
_cell_volume                     854.54(17)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4436
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       Plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0034(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.239
_refine_ls_goodness_of_fit_obs   1.251
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.239
_refine_ls_restrained_S_obs      1.251
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_obs          0.0685
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0340P)²+1.5407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1661
_refine_ls_wR_factor_obs         0.1442
_reflns_number_observed          2217
_reflns_number_total             2918
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            906199asup1.cif
_cod_data_source_block           tbm45
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+1.5407P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+1.5407P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110673
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.3876(7) 0.5829(5) -0.4105(2) 0.0364(9) Uani 1 d .
H1 H 0.3185 0.5881 -0.4582 0.044 Uiso 1 calc R
C2 C 0.6136(7) 0.6448(5) -0.3884(2) 0.0345(9) Uani 1 d .
H2 H 0.6991 0.6930 -0.4211 0.041 Uiso 1 calc R
C3 C 0.7154(6) 0.6369(5) -0.31904(19) 0.0295(8) Uani 1 d .
H3 H 0.8700 0.6810 -0.3041 0.035 Uiso 1 calc R
C4 C 0.5912(6) 0.5642(4) -0.27075(18) 0.0256(8) Uani 1 d .
C5 C 0.3629(6) 0.5047(5) -0.29294(19) 0.0291(8) Uani 1 d .
H5 H 0.2762 0.4581 -0.2602 0.035 Uiso 1 calc R
C6 C 0.2623(6) 0.5132(5) -0.3624(2) 0.0357(9) Uani 1 d .
H6 H 0.1071 0.4713 -0.3773 0.043 Uiso 1 calc R
C7 C 0.6989(6) 0.5492(5) -0.20004(19) 0.0275(8) Uani 1 d .
C8 C 0.7910(6) 0.5304(4) -0.14101(18) 0.0265(8) Uani 1 d .
C9 C 0.8962(6) 0.5131(4) -0.07110(18) 0.0248(7) Uani 1 d .
C10 C 0.7801(5) 0.4311(4) -0.02307(19) 0.0250(8) Uani 1 d .
C11 C 0.8786(6) 0.4201(4) 0.04535(18) 0.0244(7) Uani 1 d .
F1 F 0.5640(3) 0.3614(3) -0.04534(11) 0.0326(5) Uani 1 d .
F2 F 0.7561(3) 0.3410(3) 0.08909(11) 0.0346(5) Uani 1 d .
C12 C 0.6033(6) 0.9100(5) 0.40936(17) 0.0270(8) Uani 1 d .
F3 F 0.6966(4) 0.8964(3) 0.47681(11) 0.0429(6) Uani 1 d .
C13 C 0.7290(5) 0.9912(5) 0.36494(19) 0.0267(8) Uani 1 d .
F4 F 0.9445(3) 1.0584(3) 0.38986(12) 0.0402(6) Uani 1 d .
C14 C 0.6348(6) 1.0021(4) 0.29585(19) 0.0266(8) Uani 1 d .
F5 F 0.7611(3) 1.0800(3) 0.25338(11) 0.0363(5) Uani 1 d .
C15 C 0.4115(5) 0.9352(4) 0.26871(17) 0.0232(7) Uani 1 d .
C16 C 0.2890(6) 0.8546(5) 0.31550(18) 0.0258(8) Uani 1 d .
F6 F 0.0734(3) 0.7864(3) 0.29225(11) 0.0352(5) Uani 1 d .
C17 C 0.3820(6) 0.8419(5) 0.38449(18) 0.0272(8) Uani 1 d .
F7 F 0.2584(4) 0.7638(3) 0.42842(11) 0.0386(6) Uani 1 d .
C18 C 0.3086(6) 0.9537(5) 0.19826(18) 0.0271(8) Uani 1 d .
C19 C 0.2173(6) 0.9716(4) 0.13974(18) 0.0254(8) Uani 1 d .
C20 C 0.1064(5) 0.9878(4) 0.06920(17) 0.0219(7) Uani 1 d .
C21 C -0.1226(6) 0.9245(5) 0.04776(18) 0.0274(8) Uani 1 d .
H21 H -0.2055 0.8729 0.0804 0.033 Uiso 1 calc R
C22 C 0.2272(6) 1.0628(4) 0.02036(18) 0.0253(7) Uani 1 d .
H22 H 0.3825 1.1051 0.0345 0.030 Uiso 1 calc R
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'
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
C2 C1 C6 119.8(4) . .
C3 C2 C1 120.4(3) . .
C2 C3 C4 120.1(3) . .
C5 C4 C3 119.2(3) . .
C5 C4 C7 120.8(3) . .
C3 C4 C7 120.0(3) . .
C6 C5 C4 120.3(3) . .
C5 C6 C1 120.2(4) . .
C8 C7 C4 177.7(4) . .
C7 C8 C9 178.3(4) . .
C10 C9 C11 115.9(3) . 2_765
C10 C9 C8 121.9(3) . .
C11 C9 C8 122.1(3) 2_765 .
F1 C10 C11 119.3(3) . .
F1 C10 C9 118.5(3) . .
C11 C10 C9 122.2(3) . .
F2 C11 C10 119.1(3) . .
F2 C11 C9 119.0(3) . 2_765
C10 C11 C9 121.9(3) . 2_765
F3 C12 C13 120.0(3) . .
F3 C12 C17 120.1(3) . .
C13 C12 C17 119.9(3) . .
F4 C13 C14 120.6(3) . .
F4 C13 C12 119.4(3) . .
C14 C13 C12 120.0(3) . .
F5 C14 C13 118.9(3) . .
F5 C14 C15 119.2(3) . .
C13 C14 C15 121.9(3) . .
C14 C15 C16 116.5(3) . .
C14 C15 C18 122.5(3) . .
C16 C15 C18 121.0(3) . .
F6 C16 C17 118.7(3) . .
F6 C16 C15 119.2(3) . .
C17 C16 C15 122.1(3) . .
F7 C17 C16 120.6(3) . .
F7 C17 C12 119.8(3) . .
C16 C17 C12 119.7(3) . .
C19 C18 C15 178.2(4) . .
C18 C19 C20 178.5(4) . .
C22 C20 C21 119.4(3) . .
C22 C20 C19 120.3(3) . .
C21 C20 C19 120.3(3) . .
C22 C21 C20 120.1(3) 2_575 .
C21 C22 C20 120.5(3) 2_575 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3858(56) .
C1 C6 1.3917(56) .
C2 C3 1.3820(51) .
C3 C4 1.3995(48) .
C4 C5 1.3955(48) .
C4 C7 1.4279(48) .
C5 C6 1.3822(52) .
C7 C8 1.2081(49) .
C8 C9 1.4134(48) .
C9 C10 1.3966(47) .
C9 C11 1.3987(46) 2_765
C10 F1 1.3449(38) .
C10 C11 1.3651(48) .
C11 F2 1.3463(38) .
C11 C9 1.3987(46) 2_765
C12 F3 1.3437(38) .
C12 C13 1.3746(50) .
C12 C17 1.3773(50) .
C13 F4 1.3445(38) .
C13 C14 1.3688(49) .
C14 F5 1.3383(38) .
C14 C15 1.3931(47) .
C15 C16 1.3961(47) .
C15 C18 1.4206(47) .
C16 F6 1.3419(38) .
C16 C17 1.3682(48) .
C17 F7 1.3493(38) .
C18 C19 1.1959(48) .
C19 C20 1.4335(46) .
C20 C22 1.4024(46) .
C20 C21 1.4033(46) .
C21 C22 1.3740(48) 2_575
C22 C21 1.3740(48) 2_575
