Multiple hydrogen bonds in cytosinium zoledronate trihydrate
Sridhar, Balasubramanian; Ravikumar, Krishnan; Acta Crystallographica Section C 67 (2011) o115–o119; doi:10.1107/S0108270111005191

data_2018004
_publ_section_title
;
 Multiple hydrogen bonds in cytosinium zoledronate trihydrate
;
_journal_coeditor_code           DN3157
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o115
_journal_page_last               o119
_journal_paper_doi               10.1107/S0108270111005191
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C4 H6 N3 O + , C5 H9 N2 O7 P2 - , 3H2 O'
_chemical_formula_moiety         'C4 H6 N3 O +, C5 H9 N2 O7 P2 -, 3(H2 O)'
_chemical_formula_sum            'C9 H21 N5 O11 P2'
_chemical_formula_weight         437.25
_chemical_name_common            'Cytosinium zoledronate trihydrate'
_chemical_name_systematic
;
4-amino-2-oxo- 2,3-dihydropyrimidin-1-ium
1-hydroxy-2-(1<i>H</i>,3<i>H</i>-imidazol-3-ium-1-yl)ethylidenediphosphonate
trihydrate
;
_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                89.875(4)
_cell_angle_beta                 86.747(5)
_cell_angle_gamma                84.726(4)
_cell_formula_units_Z            2
_cell_length_a                   6.7292(16)
_cell_length_b                   6.8032(16)
_cell_length_c                   19.193(5)
_cell_measurement_reflns_used    4828
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      3.00
_cell_volume                     873.5(4)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0387
_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            7859
_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    0.319
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3035
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0599
_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^)+(0.0511P)^2^+1.5176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                2805
_reflns_number_total             3035
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3157.cif
_cod_data_source_block           I
_cod_database_code               2018004
_cod_database_fobs_code          2018004