5-Amino-6-methylquinolin-1-ium hydrogen malonate–malonic acid (2/1)
Thanigaimani, Kaliyaperumal; Khalib, Nuridayanti Che; Arshad, Suhana; Razak, Ibrahim Abdul; Acta Crystallographica Section E 69 (2013) o319–o320; doi:10.1107/S1600536813002547

data_2237507
_publ_section_title
;
 5-Amino-6-methylquinolin-1-ium hydrogen malonate--malonic acid (2/1)
;
_journal_coeditor_code           IS5233
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o319
_journal_page_last               o320
_journal_paper_doi               10.1107/S1600536813002547
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '2C10 H11 N2 +, 2C3 H3 O4 -, C3 H4 O4'
_chemical_formula_moiety         '2(C10 H11 N2 +), 2(C3 H3 O4 -), C3 H4 O4'
_chemical_formula_sum            'C29 H32 N4 O12'
_chemical_formula_weight         628.59
_chemical_name_common
;
5-Amino-6-methylquinolin-1-ium hydrogen malonate--malonic acid (2/1)
;
_chemical_name_systematic
;
5-Amino-6-methylquinolin-1-ium 2-carboxyacetate--malonic acid (2/1)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.321(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.701(2)
_cell_length_b                   4.8530(4)
_cell_length_c                   25.063(2)
_cell_measurement_reflns_used    5351
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      3.27
_cell_volume                     2991.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker SMART APEXII DUO CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            25870
_diffrn_reflns_theta_full        28.60
_diffrn_reflns_theta_max         28.60
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.9901
_exptl_absorpt_correction_T_min  0.9624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3835
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0604P)^2^+1.0717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                2644
_reflns_number_total             3835
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5233.cif
_cod_data_source_block           I
_cod_original_cell_volume        2991.4(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2237507
_cod_database_fobs_code          2237507