#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:17:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178378 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/00/4020033.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_4020033
loop_
_publ_author_name
'Batsanov, Andrei S.'
'Collings, Jonathan C.'
'Fairlamb, Ian J. S.'
'Holland, J. P.'
'Howard, J. A. K.'
'Lin, Z.'
'Marder, T. B.'
'Parsons, A. C.'
'Ward, R. M.'
'Zhu, J.'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              703
_journal_page_last               706
_journal_paper_doi               10.1021/jo048428u
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C18 H8 F6'
_chemical_formula_sum            'C18 H8 F6'
_chemical_formula_weight         338.24
_chemical_name_systematic
;
 1,4-bis(p-trifluoromethylphenyl)buta-1,3-diyne
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.258(3)
_cell_length_b                   6.215(1)
_cell_length_c                   17.517(13)
_cell_measurement_reflns_used    3334
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      2.69
_cell_volume                     1438.5(11)
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measurement_device_type  'ProteumM APEX CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source
'60W microfocus Bede Microsource with glass polycapillary optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14123
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0675P)²+0.0746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                2498
_reflns_number_total             3298
_reflns_threshold_expression     I>2σ(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4020033
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.00162(8) 1.88769(18) 0.31719(6) 0.0411(3) Uani 1 1 d . . .
F2 F -0.05907(8) 1.89494(18) 0.42576(6) 0.0418(3) Uani 1 1 d . . .
F3 F -0.10869(8) 1.65561(18) 0.34397(8) 0.0517(4) Uani 1 1 d . . .
F4 F 0.69809(7) 0.10313(15) 0.80853(5) 0.0312(3) Uani 1 1 d . . .
F5 F 0.79597(10) 0.1207(2) 0.71969(7) 0.0663(5) Uani 1 1 d . . .
F6 F 0.80975(10) 0.3458(2) 0.81274(10) 0.0748(5) Uani 1 1 d . . .
C1 C 0.05557(11) 1.6155(2) 0.40497(9) 0.0209(3) Uani 1 1 d . . .
C2 C 0.06811(13) 1.4159(3) 0.37161(9) 0.0264(4) Uani 1 1 d . . .
H2 H 0.0227(15) 1.375(3) 0.3298(11) 0.036(5) Uiso 1 1 d . . .
C3 C 0.14537(13) 1.2822(3) 0.40041(9) 0.0275(4) Uani 1 1 d . . .
H3 H 0.1545(13) 1.144(3) 0.3763(10) 0.029(5) Uiso 1 1 d . . .
C4 C 0.20996(11) 1.3456(3) 0.46317(9) 0.0216(3) Uani 1 1 d . . .
C5 C 0.19755(12) 1.5485(3) 0.49563(9) 0.0258(4) Uani 1 1 d . . .
H5 H 0.2426(13) 1.591(3) 0.5377(10) 0.030(5) Uiso 1 1 d . . .
C6 C 0.12080(12) 1.6823(3) 0.46651(9) 0.0256(4) Uani 1 1 d . . .
H6 H 0.1127(13) 1.823(3) 0.4897(10) 0.035(5) Uiso 1 1 d . . .
C7 C 0.28546(12) 1.2000(3) 0.49601(9) 0.0241(3) Uani 1 1 d . . .
C8 C 0.34483(12) 1.0728(3) 0.52581(9) 0.0233(3) Uani 1 1 d . . .
C9 C 0.41069(11) 0.9274(3) 0.56166(9) 0.0218(3) Uani 1 1 d . . .
C10 C 0.46668(12) 0.8002(3) 0.59541(8) 0.0219(3) Uani 1 1 d . . .
C11 C 0.53448(11) 0.6569(2) 0.63829(8) 0.0202(3) Uani 1 1 d . . .
C12 C 0.55448(12) 0.4510(3) 0.61084(9) 0.0245(4) Uani 1 1 d . . .
H12 H 0.5231(14) 0.405(3) 0.5630(11) 0.031(5) Uiso 1 1 d . . .
C13 C 0.62288(12) 0.3185(3) 0.65190(9) 0.0249(4) Uani 1 1 d . . .
H13 H 0.6376(14) 0.177(3) 0.6296(10) 0.035(5) Uiso 1 1 d . . .
C14 C 0.67103(11) 0.3890(3) 0.72076(9) 0.0225(3) Uani 1 1 d . . .
C15 C 0.65064(12) 0.5915(3) 0.74951(9) 0.0241(4) Uani 1 1 d . . .
H15 H 0.6838(13) 0.641(3) 0.7976(11) 0.032(5) Uiso 1 1 d . . .
C16 C 0.58202(12) 0.7247(3) 0.70829(9) 0.0227(3) Uani 1 1 d . . .
H16 H 0.5659(13) 0.865(3) 0.7293(10) 0.032(5) Uiso 1 1 d . . .
C17 C -0.02751(12) 1.7617(3) 0.37293(9) 0.0243(4) Uani 1 1 d . . .
C18 C 0.74432(12) 0.2427(3) 0.76522(9) 0.0267(4) Uani 1 1 d . . .
