#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/35/2003591.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_2003591
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year         1995
_journal_page_first    	1056
_journal_page_last    	1059
_publ_section_title
;
Potassium Trifluorophenylborate
;
_chemical_formula_sum    	'C6 H5 B F3 K'
_chemical_formula_weight    	183.94
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,1/2+z'
    '1/2+x,-y,z'
    '1/2-x,y,1/2+z'
_symmetry_space_group_name_H-M    	'P c a 21'
_cell_length_a    	7.240(1)
_cell_length_b    	14.373(3)
_cell_length_c    	7.444(2)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	774.6(3)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.58
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	8.2
_cell_measurement_theta_max    	10.6
_exptl_absorpt_coefficient_mu    	0.663
_cell_measurement_temperature    	293
_exptl_crystal_description    	'rectangular block'
_exptl_crystal_size_max    	2.43
_exptl_crystal_size_mid    	1.62
_exptl_crystal_size_min    	0.32
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
_chemical_compound_source    	'see text'
_diffrn_measurement_device    	'Philips PW1100'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'empirical'
_exptl_absorpt_correction_T_min    	0.766
_exptl_absorpt_correction_T_max    	1.000
_diffrn_reflns_number    	837
_reflns_number_total    	494
_reflns_number_observed    	494
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_R_equivalents    	'not relevant'
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	11
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	19
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	11
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	300
_diffrn_standards_decay_%    	none
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.0481
_refine_ls_wR_factor_obs    	0.0501
_refine_ls_goodness_of_fit_obs    	'not available'
_refine_ls_number_reflns    	491
_refine_ls_number_parameters    	69
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	'1/\s^2^(F)'
_refine_ls_shift/esd_max    	0.01
_refine_diff_density_max    	0.32
_refine_diff_density_min    	-0.28
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'SHELX76 (Sheldrick, 1976)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_u_iso_or_equiv
    K .06242(24) .59323(15) .86489 .0348(9)
    B -.0184(12) .6354(6) .3516(19) .026(5)
    F(1) 0.0666(9) .5751(3) .2263(10) .040(3)
    F(2) .0802(8) .6201(4) .5145(9) .045(4)
    F(3) -.1983(6) .6002(3) .3781(14) .051(3)
    C(1) -.0125(11) .7427(5) .2901(13) .025(2)
    C(2) .1185(10) .8044(6) .3600(18) .039(2)
    C(3) .1264(13) .8970(6) .3013(14) .045(3)
    C(4) .0098(16) .9273(7) .1662(17) .057(3)
    C(5) -.1204(14) .8681(8) .0928(17) .056(3)
    C(6) -.1304(12) .7757(6) .1557(14) .041(2)
    Cen -0.0014(3) .8359(6) 0.2277(16) ?
    H(2) .2171 .7786 .4624 ?
    H(3) .2503 .9477 .3388 ?
    H(4) .0045 1.0062 .1313 ?
    H(5) -.2547 .8799 .0062 ?
    H(6) -.2463 .7323 .1206 ?
_cod_database_code 2003591