2 : 1 5-Fluorocytosine‒acesulfame CAB cocrystal and 1 : 1 5-fluorocytosine‒acesulfame salt hydrate with enhanced stability against hydration
Wang, Lin; Wen, Xiaonan; Li, Ping; Wang, Jianming; Yang, Ping; Zhang, Hailu; Deng, Zongwu; CrystEngComm 16 (2014) 8537–; doi:10.1039/C4CE01150C

data_7217140
_publ_section_title
;
 2&#x2009;:&#x2009;1 5-Fluorocytosine--acesulfame CAB cocrystal and
 1&#x2009;:&#x2009;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         '2(C4 H4 N O4 S), 2(C4 H5 F N3 O), H2 O'
_chemical_formula_sum            'C16 H20 F2 N8 O11 S2'
_chemical_formula_weight         602.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 105.987(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.3596(11)
_cell_length_b                   5.8523(3)
_cell_length_c                   32.3137(11)
_cell_measurement_reflns_used    5540
_cell_measurement_temperature    240.00(10)
_cell_measurement_theta_max      29.1270
_cell_measurement_theta_min      3.2020
_cell_volume                     4792.1(4)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      240.00(10)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w 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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            25239
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.12
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         4908
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+4.6200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                3737
_reflns_number_total             4908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01150c2.cif
_cod_data_source_block           FCAH11
_cod_depositor_comments
'Adding full bibliography for 7217140--7217141.cif.'
_cod_original_cell_volume        4792.0(3)
_cod_database_code               7217140