#------------------------------------------------------------------------------
#$Date: 2009-06-25 13:51:04 +0300 (Thu, 25 Jun 2009) $
#$Revision: 890 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/2003757-formula-C12_B_Cl_F10.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_2003757
_journal_name_full 'Acta Crystallographica Section C'
_journal_year        1995
_journal_volume 51
_journal_page_first     1688
_journal_page_last     1689
_publ_section_title
;
Bis(pentafluorophenyl)boron Chloride
;
_chemical_formula_moiety     'C12 B Cl F10'
_chemical_formula_sum     'C12 B Cl F10'
_chemical_formula_weight     380.38
_symmetry_cell_setting     Monoclinic
loop_
    _symmetry_equiv_pos_as_xyz
    x,y,z
    -x,-y,-z
    1/2-x,1/2+y,1/2-z
    1/2+x,1/2-y,1/2+z
_symmetry_space_group_name_H-M     'P 21/n'
_cell_length_a     14.454(2)
_cell_length_b     6.3050(6)
_cell_length_c     15.085(3)
_cell_angle_alpha     90.0
_cell_angle_beta     112.03(2)
_cell_angle_gamma     90.0
_cell_volume     1274.4(4)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.983
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_cell_measurement_reflns_used     24
_cell_measurement_theta_min     17.00
_cell_measurement_theta_max     20.50
_exptl_absorpt_coefficient_mu     0.41
_cell_measurement_temperature     294(1)
_exptl_crystal_description     'rectangular cube'
_exptl_crystal_size_max     0.70
_exptl_crystal_size_mid     0.30
_exptl_crystal_size_min     0.20
_exptl_crystal_size_rad     ?
_exptl_crystal_colour     colourless
_chemical_compound_source     ?
_diffrn_measurement_device     'Enraf-Nonius CAD-4'
_diffrn_measurement_method     ω
_exptl_absorpt_correction_type     'empirical, from \y-scans'
_exptl_absorpt_correction_T_min     0.8553
_exptl_absorpt_correction_T_max     0.9971
_diffrn_reflns_number     1728
_reflns_number_total     1656
_reflns_number_observed     1114
_reflns_observed_criterion     'I~net~ > 2.5\s(I~net~)'
_diffrn_reflns_av_R_equivalents     0.013
_diffrn_reflns_theta_max     22.43
_diffrn_reflns_limit_h_min     -15
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     6
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     3
_diffrn_standards_interval_count     100
_diffrn_standards_decay_%     1.0
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_obs     0.035
_refine_ls_wR_factor_obs     0.033
_refine_ls_wR_factor_all     0.034
_refine_ls_goodness_of_fit_obs     2.11
_refine_ls_goodness_of_fit_all     ?
_refine_ls_number_reflns     1114
_refine_ls_number_parameters     217
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     'w = 1/[\s^2^(F) + 0.00004F^2^]'
_refine_ls_shift/esd_max     0.000
_refine_diff_density_max     0.18
_refine_diff_density_min     -0.27
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_source
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
Cl ? 'International Tables Vol. IV Table 2.2B' 0.132 0.159
F ? 'International Tables Vol. IV Table 2.2B' 0.014 0.010
C ? 'International Tables Vol. IV Table 2.2B' 0.002 0.002
B ? 'International Tables Vol. IV Table 2.2B' 0.000 0.001
##;Enraf-Nonius CAD-4 Software (Enraf-Nonius, 1992)
##;
##; SET4 (Boer & Duisenberg, 1984); CELDIM (Enraf-Nonius, 1992)
##;
##    'DATRD2 NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Cl 0.36753(10) 0.3953(2) 0.08929(8) 0.0858(10)
    F1 0.24531(18) 0.3210(4) 0.20646(18) 0.0754(17)
    F2 0.22348(17) 0.3670(4) 0.37220(17) 0.079(2)
    F3 0.38091(18) 0.3157(4) 0.53851(17) 0.081(2)
    F4 0.56387(17) 0.2257(4) 0.53708(16) 0.0662(18)
    F5 0.58901(16) 0.1856(4) 0.37246(15) 0.0635(17)
    F6 0.55941(19) 0.2997(4) 0.07093(17) 0.082(2)
    F7 0.69580(18) 0.0316(4) 0.05978(17) 0.090(2)
    F8 0.72461(18) -0.3485(5) 0.15166(18) 0.085(2)
    F9 0.61288(16) -0.4556(4) 0.25379(17) 0.0677(17)
    F10 0.47725(16) -0.1879(3) 0.26776(15) 0.0592(16)
    C1 0.4186(3) 0.2534(6) 0.2802(3) 0.047(3)
    C2 0.3275(3) 0.2990(6) 0.2870(3) 0.053(3)
    C3 0.3136(3) 0.3211(6) 0.3714(3) 0.054(3)
    C4 0.3930(3) 0.2952(7) 0.4553(3) 0.055(3)
    C5 0.4847(3) 0.2513(7) 0.4544(3) 0.050(3)
    C6 0.4959(3) 0.2299(6) 0.3683(3) 0.049(3)
    C7 0.5109(3) 0.0706(7) 0.1701(3) 0.047(3)
    C8 0.5695(3) 0.1131(8) 0.1171(3) 0.055(3)
    C9 0.6407(3) -0.0220(9) 0.1106(3) 0.059(3)
    C10 0.6555(3) -0.2134(8) 0.1566(3) 0.058(3)
    C11 0.5991(3) -0.2671(7) 0.2095(3) 0.050(3)
    C12 0.5297(3) -0.1242(7) 0.2151(3) 0.047(3)
    B 0.4354(4) 0.2293(8) 0.1840(3) 0.054(4)
