#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/71/7217141.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_7217141
loop_
_publ_author_name
'Wang, Lin'
'Wen, Xiaonan'
'Li, Ping'
'Wang, Jianming'
'Yang, Ping'
'Zhang, Hailu'
'Deng, Zongwu'
_publ_section_title
;
 2 : 1 5-Fluorocytosine--acesulfame CAB cocrystal and
 1 : 1 5-fluorocytosine--acesulfame salt hydrate with
 enhanced stability against hydration
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              8537
_journal_paper_doi               10.1039/C4CE01150C
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C12 H13 F2 N7 O6 S'
_chemical_formula_sum            'C12 H13 F2 N7 O6 S'
_chemical_formula_weight         421.35
_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                66.8180(11)
_cell_angle_beta                 82.0220(12)
_cell_angle_gamma                78.5670(12)
_cell_formula_units_Z            2
_cell_length_a                   7.2613(2)
_cell_length_b                   10.5289(3)
_cell_length_c                   11.6662(4)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.27
_cell_volume                     801.81(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26053
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.9517
_exptl_absorpt_correction_T_min  0.8668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3270
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0305
_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)+(0.0485P)²+0.3374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                2996
_reflns_number_total             3270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01150c2.cif
_cod_data_source_block           FCFCAH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7217140--7217141.cif.
;
_cod_database_code               7217141
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 0.67223(5) 0.18926(3) 0.57615(3) 0.02003(11) Uani 1 1 d U
F1 F 0.81797(14) 0.73340(9) 0.55540(7) 0.0300(2) Uani 1 1 d U
F2 F 0.82126(13) 0.56825(9) 0.41381(7) 0.0282(2) Uani 1 1 d U
O1 O 0.70149(15) 0.40797(10) 1.03439(9) 0.0248(2) Uani 1 1 d U
O2 O 0.94487(14) 0.88695(9) -0.06567(8) 0.0216(2) Uani 1 1 d U
O3 O 0.51432(14) 0.08990(10) 0.60165(9) 0.0240(2) Uani 1 1 d U
O4 O 0.59298(14) 0.19222(10) 0.89245(9) 0.0235(2) Uani 1 1 d U
O5 O 0.85072(15) 0.10256(11) 0.57391(10) 0.0289(2) Uani 1 1 d U
O6 O 0.62351(16) 0.30056(11) 0.46060(9) 0.0299(3) Uani 1 1 d U
N1 N 0.69574(16) 0.44404(12) 0.82950(10) 0.0185(2) Uani 1 1 d U
H1A H 0.660(2) 0.3591(18) 0.8515(15) 0.022 Uiso 1 1 d .
N2 N 0.79261(16) 0.60710(11) 0.88737(10) 0.0185(2) Uani 1 1 d U
H2A H 0.810(2) 0.6321(17) 0.9471(16) 0.022 Uiso 1 1 d .
N3 N 0.89379(17) 0.80741(11) 0.74135(11) 0.0220(3) Uani 1 1 d U
H3A H 0.9162 0.8309 0.8020 0.026 Uiso 1 1 calc R
H3B H 0.9160 0.8619 0.6629 0.026 Uiso 1 1 calc R
N4 N 0.85485(15) 0.68625(11) 0.07872(10) 0.0172(2) Uani 1 1 d U
N5 N 0.94782(16) 0.85181(12) 0.13833(10) 0.0184(2) Uani 1 1 d U
H5A H 0.984(2) 0.9333(19) 0.1133(15) 0.022 Uiso 1 1 d .
N6 N 0.75923(17) 0.48769(12) 0.23033(11) 0.0205(2) Uani 1 1 d U
H6A H 0.734(2) 0.4412(18) 0.3013(17) 0.025 Uiso 1 1 d .
H6B H 0.737(2) 0.4638(18) 0.1734(17) 0.025 Uiso 1 1 d .
N7 N 0.64352(17) 0.24393(12) 0.68509(11) 0.0217(3) Uani 1 1 d U
C1 C 0.72730(18) 0.48073(13) 0.92400(12) 0.0183(3) Uani 1 1 d U
C2 C 0.82746(18) 0.69172(13) 0.76766(12) 0.0183(3) Uani 1 1 d U
C3 C 0.78800(19) 0.64746(14) 0.67454(12) 0.0199(3) Uani 1 1 d U
C4 C 0.72368(19) 0.52627(14) 0.70667(12) 0.0193(3) Uani 1 1 d U
H4 H 0.6975 0.4977 0.6437 0.023 Uiso 1 1 calc R
C5 C 0.91597(18) 0.81033(13) 0.04648(12) 0.0169(3) Uani 1 1 d U
C6 C 0.81965(18) 0.60798(13) 0.19929(12) 0.0172(3) Uani 1 1 d U
C7 C 0.85211(19) 0.65308(14) 0.29403(12) 0.0191(3) Uani 1 1 d U
C8 C 0.91699(19) 0.77388(14) 0.26198(12) 0.0194(3) Uani 1 1 d U
H8 H 0.9410 0.8046 0.3241 0.023 Uiso 1 1 calc R
C9 C 0.59020(18) 0.15839(13) 0.80170(12) 0.0183(3) Uani 1 1 d U
C10 C 0.51492(18) 0.03163(13) 0.82011(12) 0.0183(3) Uani 1 1 d U
H10 H 0.4954 -0.0339 0.9027 0.022 Uiso 1 1 calc R
C11 C 0.47323(18) 0.00580(13) 0.72454(12) 0.0191(3) Uani 1 1 d U
C12 C 0.3698(2) -0.10541(15) 0.73081(14) 0.0261(3) Uani 1 1 d U
H12A H 0.3421 -0.1637 0.8185 0.039 Uiso 1 1 calc R
H12B H 0.4473 -0.1636 0.6885 0.039 Uiso 1 1 calc R
H12C H 0.2516 -0.0623 0.6897 0.039 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'
F F 0.0171 0.0103 '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
O6 S1 O5 115.99(7)
O6 S1 N7 110.89(7)
O5 S1 N7 113.02(7)
O6 S1 O3 103.02(6)
O5 S1 O3 105.94(6)
N7 S1 O3 106.94(6)
C11 O3 S1 117.12(8)
C4 N1 C1 122.61(11)
C4 N1 H1A 120.3(10)
C1 N1 H1A 117.0(10)
C2 N2 C1 124.67(11)
C2 N2 H2A 119.3(11)
C1 N2 H2A 116.0(11)
C2 N3 H3A 120.0
C2 N3 H3B 120.0
H3A N3 H3B 120.0
C6 N4 C5 120.12(11)
C8 N5 C5 122.23(11)
C8 N5 H5A 121.5(11)
C5 N5 H5A 116.2(11)
C6 N6 H6A 121.4(13)
C6 N6 H6B 119.1(12)
H6A N6 H6B 119.2(17)
C9 N7 S1 119.20(9)
O1 C1 N1 123.00(12)
O1 C1 N2 121.30(12)
N1 C1 N2 115.70(11)
N3 C2 N2 120.72(12)
N3 C2 C3 123.01(12)
N2 C2 C3 116.27(11)
C4 C3 F1 123.10(12)
C4 C3 C2 120.60(12)
F1 C3 C2 116.30(11)
C3 C4 N1 120.13(12)
C3 C4 H4 119.9
N1 C4 H4 119.9
O2 C5 N4 121.22(12)
O2 C5 N5 119.44(11)
N4 C5 N5 119.33(11)
N6 C6 N4 119.99(12)
N6 C6 C7 120.10(12)
N4 C6 C7 119.89(11)
C8 C7 F2 122.56(12)
C8 C7 C6 119.80(12)
F2 C7 C6 117.60(11)
C7 C8 N5 118.58(12)
C7 C8 H8 120.7
N5 C8 H8 120.7
O4 C9 N7 119.91(12)
O4 C9 C10 119.76(11)
N7 C9 C10 120.15(12)
C11 C10 C9 122.01(12)
C11 C10 H10 119.0
C9 C10 H10 119.0
C10 C11 O3 122.01(11)
C10 C11 C12 127.13(12)
O3 C11 C12 110.75(11)
C11 C12 H12A 109.5
C11 C12 H12B 109.5
H12A C12 H12B 109.5
C11 C12 H12C 109.5
H12A C12 H12C 109.5
H12B C12 H12C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 O6 1.4282(10)
S1 O5 1.4332(11)
S1 N7 1.5637(12)
S1 O3 1.6229(10)
F1 C3 1.3423(14)
F2 C7 1.3455(15)
O1 C1 1.2222(16)
O2 C5 1.2516(15)
O3 C11 1.3839(15)
O4 C9 1.2466(16)
N1 C4 1.3625(17)
N1 C1 1.3630(17)
N1 H1A 0.907(18)
N2 C2 1.3491(17)
N2 C1 1.3871(17)
N2 H2A 0.866(18)
N3 C2 1.3065(17)
N3 H3A 0.8800
N3 H3B 0.8800
N4 C6 1.3394(16)
N4 C5 1.3571(16)
N5 C8 1.3622(17)
N5 C5 1.3674(17)
N5 H5A 0.874(18)
N6 C6 1.3201(17)
N6 H6A 0.796(18)
N6 H6B 0.843(19)
N7 C9 1.3561(17)
C2 C3 1.4204(19)
C3 C4 1.3409(19)
C4 H4 0.9500
C6 C7 1.4257(18)
C7 C8 1.3393(19)
C8 H8 0.9500
C9 C10 1.4687(17)
C10 C11 1.3319(19)
C10 H10 0.9500
C11 C12 1.4855(18)
C12 H12A 0.9800
C12 H12B 0.9800
C12 H12C 0.9800
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6B O1 0.843(19) 1.990(19) 2.8322(15) 176.0(17) 1_554
N6 H6A O6 0.796(18) 2.044(19) 2.8174(15) 163.9(17) .
N5 H5A O2 0.874(18) 1.906(19) 2.7788(15) 176.9(16) 2_775
N3 H3B O5 0.88 2.31 2.9284(15) 127.8 1_565
N3 H3A O2 0.88 1.91 2.7834(15) 175.6 1_556
N2 H2A N4 0.866(18) 1.922(19) 2.7885(16) 178.3(16) 1_556
N1 H1A N7 0.907(18) 2.690(17) 3.2726(16) 122.9(12) .
N1 H1A O4 0.907(18) 1.781(18) 2.6879(14) 179.1(16) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139198906
