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_7057068
_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            'C11 H12 F N3 O6'
_chemical_formula_weight         301.24
_chemical_name_systematic        'flucytosine/2,6-digydroxybenzoic acid'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 107.613(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8713(13)
_cell_length_b                   8.4914(10)
_cell_length_c                   14.4885(18)
_cell_measurement_reflns_used    2113
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      64.070
_cell_measurement_theta_min      4.493
_cell_volume                     1274.8(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  proteum2
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9444
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        64.070
_diffrn_reflns_theta_max         64.070
_diffrn_reflns_theta_min         4.493
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(sheldrick, 2014)'
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol/water (1:1)'
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.281
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.281
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0563
_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^)+(0.1269P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1957
_reflns_number_total             2113
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04400c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7057066--7057070.cif.'
_cod_database_code               7057068
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.741
_shelx_estimated_absorpt_t_max   0.731
_shelx_res_checksum              79492