Synthesis of cocrystals/salts of flucytosine: Structure and stability
Nechipadappu, Sunil Kumar; Ramachandran, Jeeshma; Shivalingegowda, Naveen; Lokanath, Neratur Krishnappagowda; Trivedi, Darshak R.; New Journal of Chemistry 42 (2018) 5433–; doi:10.1039/C7NJ04400C

data_7057070
_publ_section_title
;
 Synthesis of cocrystals/salts of flucytosine: Structure and stability
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5433
_journal_paper_doi               10.1039/C7NJ04400C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C22 H20 F2 N6 O15'
_chemical_formula_weight         646.44
_chemical_name_systematic        'Flucytosine/3,5-dihydroxybenzoic acid'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-13 deposited with the CCDC.
2018-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                109.390(8)
_cell_angle_beta                 92.328(7)
_cell_angle_gamma                103.472(7)
_cell_formula_units_Z            2
_cell_length_a                   7.298(3)
_cell_length_b                   13.507(4)
_cell_length_c                   15.536(5)
_cell_measurement_reflns_used    6400
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.049
_cell_volume                     1393.2(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  proteum2
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8044
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.049
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(sheldrick, 2014)'
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Water'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0919
_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^)+(0.3000P)^2^+0.5559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3289
_refine_ls_wR_factor_ref         0.3544
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4628
_reflns_number_total             6400
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04400c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7057066--7057070.cif.'
_cod_database_code               7057070
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              85196