#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000108.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_4000108
_journal_name_full 'Chemistry of Materials'
_journal_year    2001
loop_
  _publ_author_name
'Sykora, Richard E.'
'Albrecht-Schmitt, T. E.'
_chemical_formula_structural      '(C2N2H10)Ce2F10'
_chemical_formula_sum             'C2 H10 Ce2 F10 N2'
_chemical_formula_weight          532.36
_symmetry_cell_setting            'monoclinic'
_symmetry_space_group_name_H-M    'C12/c1'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
_cell_length_a                    15.9330(10)
_cell_length_b                    7.0420(5)
_cell_length_c                    8.6496(6)
_cell_angle_alpha                 90.00
_cell_angle_beta                  91.6610(10)
_cell_angle_gamma                 90.00
_cell_volume                      970.08(11)
_cell_formula_units_Z             4
_cell_measurement_temperature     193(2)
_cell_measurement_reflns_used     all
_cell_measurement_theta_min       2.56
_cell_measurement_theta_max       28.30
_exptl_crystal_description        'prism'
_exptl_crystal_colour             'colorless'
_exptl_crystal_size_max           0.124
_exptl_crystal_size_mid           0.084
_exptl_crystal_size_min           0.044
_exptl_crystal_density_meas       nm
_exptl_crystal_density_diffrn     3.645
_exptl_crystal_density_method     calcd
_exptl_crystal_F_000              968
_exptl_absorpt_coefficient_mu     9.394
_exptl_absorpt_correction_type    'multiscan (SADABS)'
_exptl_absorpt_correction_T_min   '0.722518 ratio of min/max'
_exptl_absorpt_correction_T_max   '0.722518 ratio of min/max'
_diffrn_ambient_temperature       193(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        'Bruker APEX'
_diffrn_measurement_method        '0.3 wide w exposures'
_diffrn_standards_number          na
_diffrn_standards_interval_count  na
_diffrn_standards_interval_time   na
_diffrn_standards_decay_%         0
_diffrn_reflns_number             4690
_diffrn_reflns_av_R_equivalents   0.0253
_diffrn_reflns_av_sigmaI/netI     0.0235
_diffrn_reflns_limit_h_min        -21
_diffrn_reflns_limit_h_max        21
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_l_min        -11
_diffrn_reflns_limit_l_max        11
_diffrn_reflns_theta_min          2.56
_diffrn_reflns_theta_max          28.30
_reflns_number_total              1206
_reflns_number_observed           1154
_reflns_observed_criterion        >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
 'calc w=1/[\s^2^(Fo^2^)+(0.0224P)^2^+0.6851P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    located
_refine_ls_hydrogen_treatment     isotropic
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.00185(12)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          1206
_refine_ls_number_parameters      94
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0174
_refine_ls_R_factor_obs           0.0165
_refine_ls_wR_factor_all          0.0419
_refine_ls_wR_factor_obs          0.0413
_refine_ls_goodness_of_fit_all    1.099
_refine_ls_goodness_of_fit_obs    1.110
_refine_ls_restrained_S_all       1.099
_refine_ls_restrained_S_obs       1.110
_refine_ls_shift/esd_max          0.001
_refine_ls_shift/esd_mean         0.000
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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
Ce1 Ce 0.219998(8) 0.09382(2) 0.670421(14) 0.00745(8) Uani 1 d . .
F1 F 0.08321(10) 0.0762(2) 0.6658(2) 0.0143(3) Uani 1 d . .
F2 F 0.17131(10) 0.3876(2) 0.7888(2) 0.0114(3) Uani 1 d . .
F3 F 0.32240(9) 0.1804(2) 0.5035(2) 0.0116(3) Uani 1 d . .
F4 F 0.31861(9) 0.2770(2) 0.7945(2) 0.0122(3) Uani 1 d . .
F5 F 0.19863(10) 0.0486(2) 0.9290(2) 0.0129(3) Uani 1 d . .
N1 N 0.0468(2) 0.2566(3) 0.9831(3) 0.0156(5) Uani 1 d . .
C1 C 0.0129(2) 0.4269(4) 1.0601(3) 0.0138(5) Uani 1 d . .
H5 H 0.0546(20) 0.4791(49) 1.1304(36) 0.015(8) Uiso 1 d . .
H4 H -0.0366(24) 0.3694(49) 1.1115(47) 0.025(10) Uiso 1 d . .
H3 H 0.0585(23) 0.1680(60) 1.0535(44) 0.024(9) Uiso 1 d . .
H2 H 0.0887(24) 0.2907(48) 0.9347(40) 0.019(8) Uiso 1 d . .
H1 H 0.0071(28) 0.1850(63) 0.9237(48) 0.041(11) Uiso 1 d . .
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Ce1 0.00872(11) 0.00729(11) 0.00637(11) 0.00023(4) 0.00065(6) 0.00002(4)
F1 0.0115(8) 0.0143(8) 0.0170(8) 0.0005(6) 0.0003(6) 0.0008(5)
F2 0.0111(7) 0.0113(7) 0.0117(7) -0.0012(5) 0.0017(6) -0.0006(5)
F3 0.0124(7) 0.0114(7) 0.0112(7) 0.0016(5) 0.0027(6) 0.0018(5)
F4 0.0124(7) 0.0117(7) 0.0122(7) -0.0015(5) -0.0021(6) 0.0012(5)
F5 0.0180(7) 0.0116(6) 0.0094(7) 0.0007(6) 0.0019(6) 0.0009(6)
N1 0.0130(11) 0.0168(12) 0.0170(11) -0.0005(9) 0.0003(9) 0.0015(9)
C1 0.0129(13) 0.0160(13) 0.0124(13) -0.0006(9) 0.0007(11) 0.0009(9)
_cod_database_code 4000108