#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:38:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180230 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/16/7111633.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_7111633
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_melting_point          395
_chemical_name_common            'Acesulfame Form I'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.4940(15)
_cell_length_b                   11.784(2)
_cell_length_c                   15.238(3)
_cell_measurement_reflns_used    5251
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.142
_cell_measurement_theta_min      2.546
_cell_volume                     1319.3(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9845
_diffrn_reflns_theta_full        33.13
_diffrn_reflns_theta_max         33.13
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         5031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0758P)²+0.4884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                4024
_reflns_number_total             5031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00028ksup1.cif
_cod_data_source_block           Form-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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1319.3(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7111633
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S 0.68613(5) 0.09678(3) 0.12052(3) 0.02432(10) Uani 1 1 d .
O16 O 0.54045(16) 0.06818(11) 0.16315(9) 0.0322(3) Uani 1 1 d .
O18 O 0.65746(19) 0.10147(13) 0.02600(9) 0.0369(3) Uani 1 1 d .
O19 O 0.84424(16) 0.00854(10) 0.15490(9) 0.0282(2) Uani 1 1 d .
O20 O 1.01740(16) 0.33436(10) 0.18613(8) 0.0292(2) Uani 1 1 d .
N17 N 0.78144(17) 0.21295(11) 0.16540(9) 0.0247(3) Uani 1 1 d .
H17 H 0.7041 0.2787 0.1667 0.030 Uiso 1 1 d R
C12 C 1.1271(3) -0.06738(16) 0.13460(14) 0.0351(4) Uani 1 1 d .
H12A H 1.2501 -0.0467 0.1324 0.053 Uiso 1 1 calc R
H12B H 1.0730 -0.1052 0.0801 0.053 Uiso 1 1 calc R
H12C H 1.1270 -0.1173 0.1844 0.053 Uiso 1 1 calc R
C13 C 0.9623(2) 0.23777(14) 0.16663(10) 0.0239(3) Uani 1 1 d .
C14 C 1.0213(2) 0.03597(14) 0.14527(11) 0.0262(3) Uani 1 1 d .
C15 C 1.0770(2) 0.14418(14) 0.14897(11) 0.0266(3) Uani 1 1 d .
H15A H 1.1935 0.1601 0.1399 0.032 Uiso 1 1 calc R
S2 S 0.82145(5) 0.09924(3) 0.40693(3) 0.02543(10) Uani 1 1 d .
O7 O 0.97333(17) 0.12599(11) 0.36830(11) 0.0360(3) Uani 1 1 d .
O8 O 0.50752(18) -0.14612(11) 0.33995(11) 0.0410(3) Uani 1 1 d .
O10 O 0.8365(2) 0.10367(13) 0.50102(9) 0.0388(3) Uani 1 1 d .
O11 O 0.66270(15) 0.18286(10) 0.36313(8) 0.0266(2) Uani 1 1 d .
N9 N 0.73779(18) -0.02147(11) 0.36663(10) 0.0276(3) Uani 1 1 d .
H9 H 0.8183 -0.0701 0.3568 0.033 Uiso 1 1 d R
C3 C 0.3690(2) 0.25559(15) 0.36618(14) 0.0330(4) Uani 1 1 d .
H3A H 0.2464 0.2333 0.3676 0.049 Uiso 1 1 calc R
H3B H 0.3705 0.2974 0.3123 0.049 Uiso 1 1 calc R
H3C H 0.4151 0.3025 0.4171 0.049 Uiso 1 1 calc R
C4 C 0.5565(2) -0.04808(14) 0.35933(12) 0.0286(3) Uani 1 1 d .
C5 C 0.4841(2) 0.15345(14) 0.36856(11) 0.0251(3) Uani 1 1 d .
C6 C 0.4348(2) 0.04435(14) 0.37049(12) 0.0281(3) Uani 1 1 d .
H6A H 0.3185 0.0272 0.3793 0.034 Uiso 1 1 calc R
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'
N N 0.0061 0.0033 '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'
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
O18 S1 O16 119.99(9)
O18 S1 O19 108.40(8)
O16 S1 O19 106.60(7)
O18 S1 N17 111.11(8)
O16 S1 N17 108.71(8)
O19 S1 N17 100.07(7)
C14 O19 S1 118.39(10)
C13 N17 S1 122.02(11)
C13 N17 H17 114.8
S1 N17 H17 117.7
C14 C12 H12A 109.5
C14 C12 H12B 109.5
H12A C12 H12B 109.5
C14 C12 H12C 109.5
H12A C12 H12C 109.5
H12B C12 H12C 109.5
O20 C13 N17 118.78(14)
O20 C13 C15 124.39(14)
N17 C13 C15 116.75(14)
C15 C14 O19 120.59(14)
C15 C14 C12 128.23(15)
O19 C14 C12 111.15(14)
C14 C15 C13 122.59(14)
C14 C15 H15A 118.7
C13 C15 H15A 118.7
O7 S2 O10 120.14(9)
O7 S2 O11 106.51(8)
O10 S2 O11 107.84(8)
O7 S2 N9 108.63(8)
O10 S2 N9 111.26(9)
O11 S2 N9 100.55(7)
C5 O11 S2 117.86(10)
C4 N9 S2 122.05(12)
C4 N9 H9 123.0
S2 N9 H9 114.4
C5 C3 H3A 109.5
C5 C3 H3B 109.5
H3A C3 H3B 109.5
C5 C3 H3C 109.5
H3A C3 H3C 109.5
H3B C3 H3C 109.5
O8 C4 N9 118.44(15)
O8 C4 C6 124.58(15)
N9 C4 C6 116.89(14)
C6 C5 O11 120.65(14)
C6 C5 C3 128.32(15)
O11 C5 C3 110.93(13)
C5 C6 C4 122.33(14)
C5 C6 H6A 118.8
C4 C6 H6A 118.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 O18 1.4149(14)
S1 O16 1.4166(13)
S1 O19 1.5859(12)
S1 N17 1.6308(14)
O19 C14 1.4011(19)
O20 C13 1.2272(19)
N17 C13 1.3832(19)
N17 H17 0.9699
C12 C14 1.480(2)
C12 H12A 0.9600
C12 H12B 0.9600
C12 H12C 0.9600
C13 C15 1.455(2)
C14 C15 1.340(2)
C15 H15A 0.9300
S2 O7 1.4161(14)
S2 O10 1.4168(15)
S2 O11 1.5872(12)
S2 N9 1.6253(14)
O8 C4 1.231(2)
O11 C5 1.4007(19)
N9 C4 1.377(2)
N9 H9 0.8662
C3 C5 1.477(2)
C3 H3A 0.9600
C3 H3B 0.9600
C3 H3C 0.9600
C4 C6 1.452(2)
C5 C6 1.340(2)
C6 H6A 0.9300
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O18 S1 O19 C14 68.30(14)
O16 S1 O19 C14 -161.24(12)
N17 S1 O19 C14 -48.10(13)
O18 S1 N17 C13 -72.82(15)
O16 S1 N17 C13 153.02(13)
O19 S1 N17 C13 41.52(14)
S1 N17 C13 O20 166.82(12)
S1 N17 C13 C15 -16.4(2)
S1 O19 C14 C15 31.5(2)
S1 O19 C14 C12 -150.43(13)
O19 C14 C15 C13 2.6(3)
C12 C14 C15 C13 -175.12(18)
O20 C13 C15 C14 166.51(16)
N17 C13 C15 C14 -10.1(2)
O7 S2 O11 C5 161.20(12)
O10 S2 O11 C5 -68.59(13)
N9 S2 O11 C5 47.99(13)
O7 S2 N9 C4 -151.89(14)
O10 S2 N9 C4 73.70(16)
O11 S2 N9 C4 -40.30(16)
S2 N9 C4 O8 -170.15(14)
S2 N9 C4 C6 13.1(2)
S2 O11 C5 C6 -30.4(2)
S2 O11 C5 C3 152.90(12)
O11 C5 C6 C4 -5.5(3)
C3 C5 C6 C4 170.61(18)
O8 C4 C6 C5 -162.32(18)
N9 C4 C6 C5 14.2(3)
