#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000214.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_4000214
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020793j
_journal_year                    2002
_chemical_formula_moiety         ' C2 H7 N1 O5.50 S1 U0.50 '
_chemical_formula_sum            'C2 H7 N O5.5 S U0.5'
_chemical_formula_weight         284.16
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.8369(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7676(3)
_cell_length_b                   7.6585(2)
_cell_length_c                   11.6807(2)
_cell_measurement_reflns_used    1493
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1277.0
_computing_cell_refinement
;
  Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
  COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
  Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Enraf Nonius Kappa CCD
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2847
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         5.15
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.098
_exptl_absorpt_correction_T_max  0.01
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    2.956
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1015.448
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.82
_refine_ls_goodness_of_fit_ref   0.9048
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1401
_refine_ls_R_factor_gt           0.0154
_refine_ls_shift/su_max          0.000540
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979,
  8.60     9.87     4.50
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0328
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                1401
_reflns_number_total             1450
_reflns_threshold_expression     >3.00σ(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C2 H7 N1 O5.50 S1 U0.50 '
_cod_database_code               4000214
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
U1 U 0.5000 0.11595(2) 0.2500 0.0051 1.0000 Uani
S1 S 0.56449(5) -0.2140(1) 0.06063(6) 0.0087 1.0000 Uani
O1 O 0.37561(15) 0.1161(3) 0.20792(19) 0.0130 1.0000 Uani
O2 O 0.50780(16) -0.1343(3) 0.1357(2) 0.0142 1.0000 Uani
O5 O 0.64713(16) -0.1109(3) 0.0630(2) 0.0158 1.0000 Uani
O4 O 0.5000 0.4350(5) 0.2500 0.0172 1.0000 Uani
O3 O 0.50098(17) 0.2242(3) 0.4385(2) 0.0140 1.0000 Uani
O6 O 0.58916(17) -0.3920(3) 0.1047(2) 0.0161 1.0000 Uani
N1 N 0.7271(2) 0.4228(4) 0.0323(3) 0.0144 1.0000 Uani
C2 C 0.6907(2) 0.3572(5) -0.0909(3) 0.0157 1.0000 Uani
C1 C 0.7431(2) 0.2761(5) 0.1199(3) 0.0156 1.0000 Uani
H3 H 0.7879 0.4853 0.0381 0.0074 1.0000 Uiso
H2 H 0.6809 0.5076 0.0506 0.0074 1.0000 Uiso
H6 H 0.6829 0.4570 -0.1479 0.0167 1.0000 Uiso
H7 H 0.6279 0.3008 -0.0983 0.0167 1.0000 Uiso
H4 H 0.7701 0.3233 0.2018 0.0177 1.0000 Uiso
H5 H 0.6816 0.2180 0.1176 0.0177 1.0000 Uiso
H1 H 0.5231 0.5071 0.1950 0.0500 1.0000 Uiso
