#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003620.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_2003620
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year        1995
_journal_page_first    	1452
_journal_page_last    	1454
_publ_section_title
;
Disordered Fluorine in 2-Fluorobiphenyl
;
_chemical_formula_moiety    	'C12 H9 F1'
_chemical_formula_sum    	'C12 H9 F1'
_chemical_formula_weight    	172.2
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    'x,-y,-z'
    '1/4+x,1/4-y,1/4+z'
    '1/4+x,1/4+y,1/4-z'
_symmetry_space_group_name_H-M    	'F 2 d d'
_cell_length_a    	5.894(3)
_cell_length_b    	12.954(1)
_cell_length_c    	23.602(2)
_cell_angle_alpha    	90.
_cell_angle_beta    	90.
_cell_angle_gamma    	90.
_cell_volume    	1802.0(9)
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	1.269
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'CuK\a'
_diffrn_radiation_wavelength    	1.54184
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	0
_cell_measurement_theta_max    	40
_exptl_absorpt_coefficient_mu    	0.673
_cell_measurement_temperature    	293
_exptl_crystal_description    	'thick rectangular plate'
_exptl_crystal_size_max    	0.60
_exptl_crystal_size_mid    	0.30
_exptl_crystal_size_min    	0.20
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'white'
_chemical_compound_source
; The material was supplied by Aldrich and recrystallized from toluene
;
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	1827
_reflns_number_total    	480
_reflns_number_observed    	451
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_R_equivalents    	0.0405
_diffrn_reflns_theta_max    	72
_diffrn_reflns_limit_h_min    	-7
_diffrn_reflns_limit_h_max    	6
_diffrn_reflns_limit_k_min    	-6
_diffrn_reflns_limit_k_max    	15
_diffrn_reflns_limit_l_min    	-10
_diffrn_reflns_limit_l_max    	29
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	60
_diffrn_standards_interval_time    	100
_diffrn_standards_decay_%    	none
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.04534
_refine_ls_wR_factor_obs    	0.06006
_refine_ls_goodness_of_fit_obs    	0.85
_refine_ls_number_reflns    	451
_refine_ls_number_parameters    	65
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme
;w = [weight][1 - (\dF/6\sF)^2^]^2^, weighting
coefficients are 14.6, 8.40 and 10.6
;
_refine_ls_shift/esd_max    	0.13
_refine_diff_density_max    	0.952
_refine_diff_density_min    	-0.185
_refine_ls_extinction_method    	'Larson (1969)'
_refine_ls_extinction_coef    	'secondary, 177.5'
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_u_iso_or_equiv
    C1 .0373(3) .0471(1) .48219(9) .0526
    C2 -.1400(4) .0695(2) .4455(1) .0619
    C3 -.1397(5) .1551(2) .4111(1) .0722
    C4 .0410(5) .2228(2) .4131(1) .0731
    C5 .2202(5) .2032(2) .4497(1) .0705
    C6 .2185(4) .1160(2) .4834(1) .0612
    F1 -.3067(4) .0026(3) .4392(1) .0777
    H31 -.2739 .1687 .3841 .0669
    H41 .0448 .2860 .3854 .0676
    H51 .3517 .2536 .4521 .0643
    H61 .3513 .1016 .5097 .0545