#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000411.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_2000411
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1992
_journal_volume 48
_journal_page_first  2264
_journal_page_last  2266
loop_
_publ_author_name
 'Barlow, M.G.'
 'Beagley, B.'
 'Pritchard, R.G.'
 'Tajammal, S.'
 'Tipping, A.E.'
_chemical_formula_sum  'C18 H14 F6 O4'
_chemical_formula_weight  408.30
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_cell_length_a  7.799(3)
_cell_length_b  30.488(9)
_cell_length_c  8.046(2)
_cell_angle_alpha  90
_cell_angle_beta  119.21
_cell_angle_gamma  90
_cell_volume  1670(2)
_cell_formula_units_Z  4
_cell_measurement_reflns_used  25
_cell_measurement_theta_min  9
_cell_measurement_theta_max  17
_cell_measurement_temperature  296
_exptl_crystal_description  'blocks'
_exptl_crystal_colour  'colourless'
_exptl_crystal_size_max  0.3
_exptl_crystal_size_mid  0.3
_exptl_crystal_size_min  0.3
_exptl_crystal_size_rad  ?
_exptl_crystal_density_diffrn  1.624
_exptl_crystal_density_meas  ?
_exptl_absorpt_coefficient_mu  0.149
_exptl_absorpt_correction_type  'none'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_diffrn_radiation_type  'Mo K\a'
_diffrn_radiation_wavelength  0.71069
_diffrn_measurement_device  'CAD-4'
_diffrn_measurement_method  '\w/2\q'
_diffrn_reflns_number  3308
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_theta_max  25
_diffrn_reflns_limit_h_min  -2
_diffrn_reflns_limit_h_max  9
_diffrn_reflns_limit_k_min  -7
_diffrn_reflns_limit_k_max  30
_diffrn_reflns_limit_l_min  -9
_diffrn_reflns_limit_l_max  8
_diffrn_standards_number  3
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%  'no significant change'
_reflns_number_total  3017
_reflns_number_observed  1111
_reflns_observed_criterion  I>2\s(I)
_refine_ls_structure_factor_coef  F
_refine_ls_R_factor_obs  0.052
_refine_ls_wR_factor_obs  0.026
_refine_ls_goodness_of_fit_obs  1.84
_refine_ls_number_reflns  1111
_refine_ls_number_parameters  261
_refine_ls_hydrogen_treatment  'noref'
_refine_ls_weighting_scheme  '4F~o~^2^/[\s^2^(F~o~^2^)]'
_refine_ls_shift/esd_max  0.020
_refine_diff_density_max  0.20
_refine_diff_density_min  -0.19
_refine_ls_extinction_method  ?
_refine_ls_extinction_coef  ?
_atom_type_scat_source  'IntTabIV'
_computing_structure_solution
;
MULTAN80 (Main, Fiske, Hull, Lessinger,
Germain, Declercq & Woolfson, 1980),  SHELXS86 (Sheldrick, 1985)
and Mithril (Gilmore, 1984)
;
_computing_structure_refinement
;
SHELX76 (Sheldrick, 1976) and TEXSAN (Molecular Structure Corporation,
1985).
;
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 F1 -.0038(5) .54480(10)
        .2085(5)
 F2 -.0635(4) .60450(10)
        .0498(4)
 F3 -.1565(5) .59650(10)
        .2568(4)
 F4 .4520(10)
      .6830(3) 1.0379(8)
 F5 .4992(8) .7379(2) .9120(10)
 F6 .6397(8) .6807(2) .9212(8)
 O8 .5164(6) .61270(10)
       .4748(6)
 O15 .0858(7) .71480(10)
        .7859(6)
 O18 .3363(5) .54800(10)
        .5808(5)
 O20 .5293(6) .55210(10)
        .8967(5)
 C1 .0050(10)
      .6715(2) .7260(10)
 C2 .1721(8) .6467(2) .7180(8)
 C3 .1763(7) .6053(2) .6740(7)
 C4 .2907(7) .5937(2) .5744(7)
 C5 .1779(8) .6070(2) .3658(8)
 C6 .2265(8) .6550(2) .3612(8)
 C7 .3320(10)
      .6207(2) .3158(8)
 C9 .4682(8) .6231(2) .6212(7)
 C10 .3722(8) .6682(2) .5656(9)
 C11 .2930(10)
    .6828(2) .6948(9)
 C12 .1410(10)
    .7214(2) .6390(10)
 C13 -.0470(10)
     .7097(2) .4630(10)
 C14 -.1331(9) .6795(2) .5170(10)
 C16 .0444(8) .5707(2) .6857(7)
 C17 -.0100(10)
     .5884(2) .2219(9)
 C19 .4645(9) .5316(2) .7560(10)
 C21 .5026(9) .4839(2) .7373(8)
 C22 .4690(10)
    .6953(3) .8940(10)
 F7 .544(5) .6533(7) .989(5)
 F8 .587(6) .7080(10)
        .849(4)
 F9 .422(5) .7160(10)
        .995(6)
 H1 -.049 .658 .796
 H6 .138 .675 .269
 H7 .311 .617 .190
 H9 .573 .621 .747
 H10 .463 .689 .567
 H12 .191 .750 .638
 H13 -.094 .721 .340
 H14 -.256 .666 .441
 H16 -.018 .555 .569
 H17 -.051 .584 .708
 H18 .121 .551 .787
 H21 .410 .474 .614
 H22 .631 .481 .755
 H23 .490 .467 .831