<i>N</i>^1^,<i>N</i>^1^-Dimethylpropane-1,2-diaminium bis(6-carboxypyridine-2-carboxylate) monohydrate
Aghabozorg, Hossein; Foroughian, Mahsa; Foroumadi, Alireza; Bruno, Giuseppe; Amiri Rudbari, Hadi; Acta Crystallographica Section E 67 (2011) o932–o933; doi:10.1107/S1600536811009287

data_2229865
_publ_section_title
;
 <i>N</i>^1^,<i>N</i>^1^-Dimethylpropane-1,2-diaminium
 bis(6-carboxypyridine-2-carboxylate) monohydrate
;
_journal_coeditor_code           VM2081
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o932
_journal_page_last               o933
_journal_paper_doi               10.1107/S1600536811009287
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C5 H16 N2 2+, 2C7 H4 N O4 -, H2 O'
_chemical_formula_moiety         'C5 H16 N2 2+, 2(C7 H4 N O4 -), H2 O'
_chemical_formula_sum            'C19 H26 N4 O9'
_chemical_formula_weight         454.44
_chemical_name_systematic
;
<i>N</i>^1^,<i>N</i>^1^-Dimethylpropane-1,2-diaminium
bis(6-carboxypyridine-2-carboxylate) monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   11.826(8)
_cell_length_b                   13.376(8)
_cell_length_c                   13.479(8)
_cell_measurement_reflns_used    296(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.15
_cell_volume                     2132(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0080
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            70173
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.181
_refine_ls_extinction_coef       0.0064(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4650
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.2616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                4509
_reflns_number_total             4650
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vm2081.cif
_cod_data_source_block           I
_cod_original_cell_volume        2132.(2)
_cod_database_code               2229865
_cod_database_fobs_code          2229865