#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/16/7111634.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111634
loop_
_publ_author_name
'Velaga, Sitaram P.'
'Vangala, Venu R.'
'Basavoju, Srinivas'
'Boström, Dan'
_publ_section_title
;
 Polymorphism in acesulfame sweetener: structure--property and stability
 relationships of bending and brittle crystals
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              3562
_journal_page_last               3564
_journal_paper_doi               10.1039/c0cc00028k
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C4 H5 N O4 S'
_chemical_formula_sum            'C4 H5 N O4 S'
_chemical_formula_weight         163.15
_chemical_name_common            'Acesulfame Form II'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.5460(15)
_cell_angle_beta                 73.1710(18)
_cell_angle_gamma                77.874(2)
_cell_formula_units_Z            2
_cell_length_a                   6.3310(2)
_cell_length_b                   7.4720(3)
_cell_length_c                   7.7150(3)
_cell_measurement_reflns_used    1278
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      2.910
_cell_volume                     308.73(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1307
_diffrn_reflns_theta_full        26.81
_diffrn_reflns_theta_max         26.81
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             168
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0499P)²+0.1263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                1256
_reflns_number_total             1307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00028ksup1.cif
_cod_data_source_block           Form-II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111634
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
S1 S 0.32384(6) 0.29766(5) 0.51038(5) 0.02210(17) Uani 1 1 d .
O2 O 0.26233(18) 0.52983(15) 0.37444(16) 0.0241(3) Uani 1 1 d .
O3 O 0.04567(19) 0.14800(17) 0.23567(16) 0.0255(3) Uani 1 1 d .
O4 O 0.54836(19) 0.24665(18) 0.43369(19) 0.0300(3) Uani 1 1 d .
O5 O 0.2523(2) 0.27075(18) 0.71193(17) 0.0305(3) Uani 1 1 d .
N6 N 0.1579(2) 0.19207(18) 0.46565(19) 0.0226(3) Uani 1 1 d .
H6 H 0.0740 0.0854 0.5739 0.027 Uiso 1 1 d R
C7 C 0.2126(2) 0.4488(2) 0.1251(2) 0.0219(3) Uani 1 1 d .
H7 H 0.2294 0.4813 -0.0137 0.026 Uiso 1 1 d R
C8 C 0.2622(2) 0.5817(2) 0.1748(2) 0.0221(3) Uani 1 1 d .
C9 C 0.1355(2) 0.2528(2) 0.2729(2) 0.0210(3) Uani 1 1 d .
C10 C 0.3131(3) 0.7939(2) 0.0430(3) 0.0275(4) Uani 1 1 d .
H10A H 0.3109 0.8256 -0.0920 0.033 Uiso 1 1 d R
H10B H 0.4573 0.8107 0.0477 0.033 Uiso 1 1 d R
H10C H 0.2043 0.8830 0.0882 0.033 Uiso 1 1 d R
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
S1 0.0241(3) 0.0194(2) 0.0235(3) -0.00709(17) -0.00751(17) -0.00500(16)
O2 0.0309(6) 0.0172(5) 0.0249(6) -0.0081(4) -0.0069(5) -0.0043(4)
O3 0.0298(6) 0.0241(6) 0.0247(6) -0.0093(5) -0.0060(5) -0.0094(4)
O4 0.0234(6) 0.0298(6) 0.0378(7) -0.0137(5) -0.0102(5) -0.0014(5)
O5 0.0391(7) 0.0305(6) 0.0232(6) -0.0089(5) -0.0081(5) -0.0106(5)
N6 0.0256(7) 0.0195(6) 0.0222(6) -0.0052(5) -0.0063(5) -0.0083(5)
C7 0.0205(7) 0.0211(7) 0.0226(7) -0.0074(6) -0.0049(6) -0.0034(5)
C8 0.0196(7) 0.0202(7) 0.0228(7) -0.0063(6) -0.0044(6) -0.0020(5)
C9 0.0179(7) 0.0203(7) 0.0245(7) -0.0095(6) -0.0043(6) -0.0016(5)
C10 0.0306(9) 0.0184(8) 0.0305(8) -0.0062(6) -0.0072(7) -0.0057(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O5 S1 O4 120.28(8)
O5 S1 O2 106.71(7)
O4 S1 O2 108.03(7)
O5 S1 N6 108.80(7)
O4 S1 N6 110.96(7)
O2 S1 N6 100.05(6)
C8 O2 S1 116.85(9)
C9 N6 S1 121.10(10)
C9 N6 H6 118.8
S1 N6 H6 120.1
C8 C7 C9 122.89(14)
C8 C7 H7 119.5
C9 C7 H7 117.6
C7 C8 O2 120.71(13)
C7 C8 C10 127.95(15)
O2 C8 C10 111.30(13)
O3 C9 N6 120.25(14)
O3 C9 C7 123.53(14)
N6 C9 C7 116.14(13)
C8 C10 H10A 109.6
C8 C10 H10B 109.4
H10A C10 H10B 109.5
C8 C10 H10C 109.4
H10A C10 H10C 109.5
H10B C10 H10C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 O5 1.4162(12)
S1 O4 1.4175(12)
S1 O2 1.5925(11)
S1 N6 1.6292(13)
O2 C8 1.4043(18)
O3 C9 1.2277(18)
N6 C9 1.382(2)
N6 H6 0.9599
C7 C8 1.335(2)
C7 C9 1.457(2)
C7 H7 0.9600
C8 C10 1.480(2)
C10 H10A 0.9600
C10 H10B 0.9600
C10 H10C 0.9600
