#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000465.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_4000465
_journal_name_full               'Chemistry of Materials'
_journal_year                    2004
_chemical_formula_sum            'H6 N O9 S2 Y'
_chemical_formula_weight         317.03
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 119.482(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.219(2)
_cell_length_b                   8.3384(14)
_cell_length_c                   10.323(2)
_cell_measurement_temperature    296(2)
_cell_volume                     765.7(2)
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_sigmaI/netI    0.1471
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3133
_diffrn_reflns_theta_max         29.73
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    8.191
_exptl_absorpt_correction_T_max  0.032
_exptl_absorpt_correction_T_min  0.009
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.751
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.964
_refine_ls_goodness_of_fit_obs   1.095
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1658
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.961
_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_obs          0.0652
_refine_ls_shift/esd_max         -0.773
_refine_ls_shift/esd_mean        0.065
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0612P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1519
_refine_ls_wR_factor_obs         0.1266
_reflns_number_observed          947
_reflns_number_total             1658
_reflns_observed_criterion       >2sigma(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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4000465
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Y 0.0219(6) 0.0205(5) 0.0222(4) -0.0001(4) 0.0118(4) -0.0005(5)
S1 0.021(2) 0.0233(13) 0.0244(11) -0.0020(11) 0.0122(11) -0.0013(13)
S2 0.025(2) 0.0211(13) 0.0239(11) 0.0021(10) 0.0135(12) 0.0005(12)
O1 0.029(5) 0.028(4) 0.035(4) -0.007(3) 0.019(4) -0.004(4)
O2 0.022(5) 0.040(5) 0.028(4) 0.004(3) 0.013(4) 0.009(4)
O3 0.018(5) 0.032(4) 0.032(4) 0.010(3) 0.013(4) 0.005(3)
O4 0.032(6) 0.031(5) 0.042(5) -0.002(3) 0.022(5) -0.003(4)
O5 0.037(6) 0.033(4) 0.022(3) -0.004(3) 0.013(4) -0.007(4)
O6 0.032(5) 0.023(4) 0.031(4) -0.005(3) 0.019(4) -0.006(3)
O7 0.026(5) 0.024(4) 0.036(4) 0.006(3) 0.019(4) -0.001(3)
O8 0.018(5) 0.031(4) 0.030(4) 0.004(3) 0.008(3) 0.002(4)
O9 0.049(7) 0.022(4) 0.036(4) 0.001(3) 0.027(5) -0.002(4)
N1 0.049(7) 0.034(6) 0.022(4) -0.004(4) 0.019(5) 0.001(5)
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
Y Y 0.28024(12) 0.63952(12) 0.03586(11) 0.0211(3) Uani 1 d . .
S1 S 0.6244(3) 0.6364(3) 0.1822(3) 0.0226(6) Uani 1 d . .
S2 S -0.1050(3) 0.7045(3) -0.1009(3) 0.0225(6) Uani 1 d . .
O1 O 0.7031(9) 0.5651(9) 0.1092(8) 0.029(2) Uani 1 d . .
O2 O 0.2370(9) 0.7848(9) -0.1821(8) 0.030(2) Uani 1 d . .
O3 O 0.5084(9) 0.7530(9) 0.0784(8) 0.027(2) Uani 1 d . .
O4 O 0.5383(9) 0.5157(9) 0.2135(9) 0.033(2) Uani 1 d . .
O5 O -0.0527(9) 0.7872(9) 0.0391(8) 0.031(2) Uani 1 d . .
O6 O 0.3266(9) 0.6818(8) 0.2748(8) 0.027(2) Uani 1 d . .
O7 O 0.2224(9) 0.4123(8) 0.1258(8) 0.027(2) Uani 1 d . .
O8 O 0.0218(8) 0.6228(8) -0.1028(8) 0.028(2) Uani 1 d . .
O9 O 0.2193(11) 0.9149(9) 0.0510(9) 0.033(2) Uani 1 d D .
N1 N 0.0300(12) 0.6608(11) 0.3194(10) 0.034(2) Uani 1 d D .
H91 H 0.1986(148) 0.9493(135) 0.1031(119) 0.050 Uiso 1 d D .
H92 H 0.1831(152) 0.9678(139) -0.0129(115) 0.050 Uiso 1 d D .
H11 H 0.0966(81) 0.5863(98) 0.3851(84) 0.050 Uiso 1 d D .
H12 H -0.0139(94) 0.7151(95) 0.3665(93) 0.050 Uiso 1 d D .
H13 H 0.0854(94) 0.7357(83) 0.2979(98) 0.050 Uiso 1 d D .
H14 H -0.0418(84) 0.6175(106) 0.2317(71) 0.050 Uiso 1 d D .
