Crystal structure and hydrogen-bonding patterns in 5-fluorocytosinium picrate
Mohana, Marimuthu; Thomas Muthiah, Packianathan; McMillen, Colin D.; Acta Crystallographica Section E 73 (2017) 361–364; doi:10.1107/S205698901700216X

data_2242139
_publ_section_title
;
 Crystal structure and hydrogen-bonding patterns in 5-fluorocytosinium
 picrate
;
_journal_coeditor_code           ZS2375
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              361
_journal_page_last               364
_journal_paper_doi               10.1107/S205698901700216X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C4 H5 F N3 O +, C6 H2 N3 O7 -'
_chemical_formula_moiety         'C4 H5 F N3 O +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C10 H7 F N6 O8'
_chemical_formula_weight         358.22
_chemical_name_systematic
;
5-Fluorocytosinium picrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.7463(15)
_cell_length_b                   13.235(3)
_cell_length_c                   25.642(5)
_cell_measurement_reflns_used    2779
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      3.1
_cell_volume                     2628.9(9)
_computing_cell_refinement
;
CrystalClear (Rigaku/MSC, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku/MSC, 2008)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009), Mercury (Macrae <i>et al.</i>, 2008) and
<i>POVRay</i> (Cason, 2004)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku AFC-8S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            21815
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.735
_diffrn_reflns_theta_min         3.072
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.580
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.363
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0582
_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^)+(0.1025P)^2^+1.2366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                2367
_reflns_number_total             2779
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
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_cod_database_fobs_code          2242139
_shelx_estimated_absorpt_t_min   0.899
_shelx_estimated_absorpt_t_max   0.967
_shelx_hkl_checksum              47378
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