Supramolecular synthesis and characterization of crystalline solids obtained from the reaction of 5-fluorocytosine with nitro compounds
Souza, Matheus S.; Diniz, Luan F.; Alvarez, Natalia; da Silva, Cecília C. P.; Ellena, Javier; New Journal of Chemistry 43 (2019) 15924–; doi:10.1039/C9NJ03329G

data_7058828
_publ_section_title
;
 Supramolecular synthesis and characterization of crystalline solids
 obtained from the reaction of 5-fluorocytosine with nitro compounds
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15924
_journal_paper_doi               10.1039/C9NJ03329G
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C11 H10 F N5 O9'
_chemical_formula_weight         375.24
_chemical_name_common            '5-FC, 5-Fluorocytosine, Fluorocytosine, FCDNS'
_chemical_name_systematic
'5-Fluorocytosinium 3,5-dinitrosalicylate monohydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-04-30 deposited with the CCDC.    2019-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.196(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.337(3)
_cell_length_b                   5.4905(9)
_cell_length_c                   12.445(2)
_cell_measurement_reflns_used    9555
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.22
_cell_measurement_theta_min      2.86
_cell_volume                     1419.4(4)
_computing_cell_refinement       'SAINT V7.68A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21278
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.228
_diffrn_reflns_theta_min         1.681
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.031
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Flack x determined using 1838 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4532
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.3772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0832
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                4299
_reflns_number_total             4532
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03329g2.cif
_cod_data_source_block           10540sadabs
_cod_depositor_comments
'Adding full bibliography for 7058827--7058828.cif.'
_cod_original_cell_volume        1419.5(4)
_cod_database_code               7058828
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              73435