#------------------------------------------------------------------------------
#$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $
#$Revision: 34330 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000110.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_4000110
_journal_name_full 'Chemistry of Materials'
_journal_year    2001
_symmetry_cell_setting                 monoclinic
_cell_length_a                         17.727(7)
_cell_length_b                         9.722(7)
_cell_length_c                         20.761(6)
_cell_angle_alpha                      90
_cell_angle_beta                       110.88(2)
_cell_angle_gamma                      90
_cell_volume                           3343(2)
_cell_formula_units_Z                  4
_cell_measurement_temperature          301.2
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            13.5
_cell_measurement_theta_max            16.7
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  '   +x,   +y,   +z'
  '   +x,   +y,   +z'
  '   -x,   +y,1/2-z'
  '   -x,   +y,1/2-z'
  '   -x,   -y,   -z'
  '   -x,   -y,   -z'
  '   +x,   -y,1/2+z'
  '   +x,   -y,1/2+z'
_exptl_crystal_description            'XDIM'
_exptl_crystal_colour                 'colourlessXDIM'
_exptl_crystal_size_max                0.250
_exptl_crystal_size_mid                0.220
_exptl_crystal_size_min                0.210
_exptl_crystal_density_diffrn          1.478
_exptl_crystal_density_meas            ?
_chemical_formula_weight               744.13
_chemical_formula_analytical           ?
_chemical_formula_sum            'C28 H42 Ba N6 O5 S2'
_[local]_cod_chemical_formula_sum_orig 'C28 H42 Ba N6 O5 S2 '
_chemical_formula_moiety               '?'
_chemical_formula_structural           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.072(6)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.09(2)
_refine_ls_number_reflns          203
_refine_ls_number_parameters      14
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0253
_refine_ls_R_factor_gt            0.0253
_refine_ls_wR_factor_ref          0.0646
_refine_ls_wR_factor_gt           0.0646
_refine_ls_goodness_of_fit_ref    1.114
_refine_ls_restrained_S_all       1.114
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_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_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Pb1 Pb 0.0000 0.0000 0.0000 0.0148(5) Uani 1 8 d S . .
Ge1 Ge 0.0000 0.0000 0.5000 0.0053(5) Uani 1 8 d S . .
S1 S 0.3030(3) 0.3030(3) 0.1624(3) 0.0087(6) Uani 1 2 d S . .
Li1 Li 0.0000 0.5000 0.2500 0.028(8) Uani 1 4 d S . .
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
Pb1 0.0162(5) 0.0162(5) 0.0119(6) 0.000 0.000 0.000
Ge1 0.0067(6) 0.0067(6) 0.0026(9) 0.000 0.000 0.000
S1 0.0092(8) 0.0092(8) 0.0077(14) 0.0012(7) 0.0012(7) -0.0013(11)
Li1 0.030(13) 0.030(13) 0.022(19) 0.000 0.000 0.000
_cod_database_code 4000110