Supramolecular hydrogen-bonded networks in cytosinium nicotinate monohydrate and cytosinium isonicotinate cytosine dihydrate
Sridhar, Balasubramanian; Ravikumar, Krishnan; Acta Crystallographica Section C 66 (2010) o414–o417; doi:10.1107/S0108270110026430

data_2017759
_publ_section_title
;
 Supramolecular hydrogen-bonded networks in cytosinium nicotinate
 monohydrate and cytosinium isonicotinate cytosine dihydrate
;
_journal_coeditor_code           SF3134
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o414
_journal_page_last               o417
_journal_paper_doi               10.1107/S0108270110026430
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'C4 H6 N3 O + , C6 H4 N O2 - , C4 H5 N3 O , 2H2 O'
_chemical_formula_moiety
'C4 H6 N3 O + , C6 H4 N O2 - , C4 H5 N3 O , 2H2 O'
_chemical_formula_sum            'C14 H19 N7 O6'
_chemical_formula_weight         381.36
_chemical_name_common            'cytosinium isonicotinate cytosine dihydrate'
_chemical_name_systematic
;
4-amino-2-oxo-2,3-dihydropyrimidin-1-ium
isonicotinate--4-aminopyrimidin-2(1<i>H</i>)-one--water (1/1/2)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                99.831(2)
_cell_angle_beta                 92.928(2)
_cell_angle_gamma                107.862(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1852(8)
_cell_length_b                   7.3627(8)
_cell_length_c                   17.7387(18)
_cell_measurement_reflns_used    4610
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.34
_cell_volume                     874.70(16)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8483
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0807P)^2^+0.1079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                2751
_reflns_number_total             3083
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3134.cif
_cod_data_source_block           II
_cod_database_code               2017759
_cod_database_fobs_code          2017759