Supramolecular hydrogen-bonded networks in cytosinium succinate and cytosinium 4-nitrobenzoate cytosine monohydrate
Sridhar, Balasubramanian; Ravikumar, Krishnan; Acta Crystallographica Section C 64 (2008) o566–o569; doi:10.1107/S010827010802979X

data_2016795
_publ_section_title
;
 Supramolecular hydrogen-bonded networks in cytosinium succinate and
 cytosinium 4-nitrobenzoate cytosine monohydrate
;
_journal_coeditor_code           DN3096
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o566
_journal_page_last               o569
_journal_paper_doi               10.1107/S010827010802979X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C4 H6 N3 O +, C7 H4 N O4 -, C4 H5 N3 O, H2 O'
_chemical_formula_moiety         'C4 H6 N3 O +, C7 H4 N O4 -, C4 H5 N3 O, H2 O'
_chemical_formula_sum            'C15 H17 N7 O7'
_chemical_formula_weight         407.36
_chemical_name_common
;
cytosinium 4-nitrobenzoate cytosine monohydrate
;
_chemical_name_systematic
;
4-amino-2-oxo-2,3-dihydropyrimidin-1-ium
4-nitrobenzoate 4-aminopyrimidin-2(1H)-one solvate monohydrate
;
_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           SHELXL-97
_cell_angle_alpha                85.525(4)
_cell_angle_beta                 87.576(4)
_cell_angle_gamma                67.279(3)
_cell_formula_units_Z            2
_cell_length_a                   6.7154(14)
_cell_length_b                   7.4036(16)
_cell_length_c                   19.228(4)
_cell_measurement_reflns_used    7202
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.21
_cell_volume                     879.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
SHELXTL/PC (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_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 scan'
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8258
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0698
_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^)+(0.1347P)^2^+0.1481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2086
_reflns_number_gt                2570
_reflns_number_total             3064
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3096.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2016795
_cod_database_fobs_code          2016795