Bis(nicotinamidium) bis[(2<i>R</i>,3<i>R</i>)-tartrate] 1.25-hydrate: cations incorporated into hydrogen-bonded arrays of anions and water molecules
S. Athimoolam; S. Natarajan; Acta Crystallographica Section E 63 (2007) o1811–o1813; doi:10.1107/S1600536807011294

data_2213014
_publ_section_title
;
 Bis(nicotinamidium) bis[(2<i>R</i>,3<i>R</i>)-tartrate] 1.25-hydrate:
 cations incorporated into hydrogen-bonded arrays of anions and water
 molecules
;
_journal_coeditor_code           SJ2241
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1811
_journal_page_last               o1813
_journal_paper_doi               10.1107/S1600536807011294
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '2C6 H7 N2 O + , 2C4 H5 O6 - , 1.25H2 O'
_chemical_formula_moiety         '2C6 H7 N2 O + , 2C4 H5 O6 - , 1.25H2 O'
_chemical_formula_sum            'C20 H26.5 N4 O15.25'
_chemical_formula_weight         566.95
_chemical_name_common            'nicotinamidium tartarate hydrate'
_chemical_name_systematic
;
Bis(nicotinamidium) bis(tartrate) 1.25-hydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL/PC
_cell_angle_alpha                90.00
_cell_angle_beta                 102.489(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.654(3)
_cell_length_b                   15.473(9)
_cell_length_c                   10.514(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.93
_cell_measurement_theta_min      9.76
_cell_volume                     1215.7(11)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and
MERCURY (Version 1.4.1; Macrae <i>et al.</i>,  2006 )
;
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius MACH3 sealed tube'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3208
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      1.530(10)
_exptl_crystal_density_method
'flotation using a mixture of xylene and carbon tetrachloride'
_exptl_crystal_description       needle
_exptl_crystal_F_000             593
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         2732
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0712P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                1741
_reflns_number_total             2732
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2241.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C20 H26.50 N4 O15.25'
_cod_database_code               2213014
_cod_database_fobs_code          2213014