Hydrogen-bonding patterns in bis(cytosinium) tartarate monohydrate
Jaikumar, P.; Sundar, T. V.; Sharmila, N.; Balakrishnan, T.; Ramamurthi, K.; IUCrData 2 (2017) x170448–; doi:10.1107/S2414314617004485

data_1546629
_publ_section_title
;
 Hydrogen-bonding patterns in bis(cytosinium) tartarate monohydrate
;
_journal_coeditor_code           BX4005
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x170448
_journal_paper_doi               10.1107/S2414314617004485
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          '2C4 H6 N3 O +, C4 H4 O6 2-, H2 O'
_chemical_formula_moiety         '2(C4 H6 N3 O +), C4 H4 O6 2-, H2 O'
_chemical_formula_sum            'C12 H18 N6 O9'
_chemical_formula_weight         390.32
_chemical_melting_point          493
_chemical_name_systematic
;
Cystosinium tartarate monohydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6932(8)
_cell_length_b                   10.1152(8)
_cell_length_c                   20.9336(17)
_cell_measurement_reflns_used    7834
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.90
_cell_measurement_theta_min      2.8
_cell_volume                     1629.0(3)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SADABS and XPREP (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>Qmol</i> (Gans & Shalloway, 2001), Mercury (Macrae <i>et al.</i>,
2008),
MOPAC (Stewart, 2016) and ORTEPIII (Burnett & Johnson, 1996)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f 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  0.0244
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22011
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.456
_diffrn_reflns_theta_min         2.236
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.215
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1669 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4920
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0394P)^2^+0.2224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                4299
_reflns_number_total             4920
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bx4005sup1.cif
_cod_data_source_block           I
_cod_database_code               1546629
_cod_database_fobs_code          1546629
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.973
_shelx_hkl_checksum              63712
_shelx_res_checksum              43475