#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:03:29 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/28/2212871.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2212871
loop_
_publ_author_name
'Su, Qing'
'Ye, Ling'
'Yang, Guang-Di'
'Mu, Ying'
_publ_section_title
;
 7-Amino-2,4-dimethylquinolinium formate
;
_journal_coeditor_code           FL2110
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1699
_journal_page_last               o1700
_journal_paper_doi               10.1107/S1600536807010318
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H13 N2 +, C H O2 -'
_chemical_formula_moiety         'C11 H13 N2 +, C H O2 -'
_chemical_formula_sum            'C12 H14 N2 O2'
_chemical_formula_weight         218.25
_chemical_name_systematic
;
7-Amino-2,4-dimethylquinolinium formate
;
_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
_cell_angle_alpha                66.70(3)
_cell_angle_beta                 89.88(3)
_cell_angle_gamma                76.131(19)
_cell_formula_units_Z            2
_cell_length_a                   7.2254(19)
_cell_length_b                   9.167(3)
_cell_length_c                   9.3662(19)
_cell_measurement_reflns_used    4175
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      55.39
_cell_measurement_theta_min      6.63
_cell_volume                     550.2(3)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics
'PLATON (Spek, 2003) and Mercury (Macrae et al.,  2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5473
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0537
_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/[σ²(Fo²)+(0.0771P)²+0.0007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                1382
_reflns_number_total             2494
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fl2110.cif
_cod_data_source_block           I
_cod_database_code               2212871
_cod_database_fobs_code          2212871
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
O O1 0.0393(3) 0.7050(2) 0.59029(19) 0.0821(7) Uani d . 1
O O2 0.2034(2) 0.6946(2) 0.79269(18) 0.0691(5) Uani d . 1
N N1 0.2473(2) 0.79362(19) 0.01892(18) 0.0397(4) Uani d . 1
N N2 0.1435(3) 1.3520(2) -0.34786(19) 0.0565(5) Uani d . 1
H H2A 0.1144 1.3281 -0.4235 0.080 Uiso calc R 1
H H2B 0.1438 1.4514 -0.3655 0.080 Uiso calc R 1
C C1 0.2935(3) 0.6746(2) 0.1615(2) 0.0431(5) Uani d . 1
C C2 0.3403(3) 0.7113(3) 0.2846(2) 0.0473(5) Uani d . 1
H H2 0.3701 0.6281 0.3848 0.080 Uiso calc R 1
C C3 0.3434(3) 0.8688(3) 0.2614(2) 0.0428(5) Uani d . 1
C C4 0.2927(3) 0.9940(2) 0.1098(2) 0.0374(4) Uani d . 1
C C5 0.2422(2) 0.9542(2) -0.0142(2) 0.0363(4) Uani d . 1
C C6 0.1906(3) 1.0724(2) -0.1665(2) 0.0402(5) Uani d . 1
H H6 0.1571 1.0428 -0.2451 0.080 Uiso calc R 1
C C7 0.1889(3) 1.2329(2) -0.2009(2) 0.0411(5) Uani d . 1
C C8 0.2400(3) 1.2754(2) -0.0779(2) 0.0461(5) Uani d . 1
H H8 0.2389 1.3838 -0.1000 0.080 Uiso calc R 1
C C9 0.2897(3) 1.1608(2) 0.0693(2) 0.0441(5) Uani d . 1
H H9 0.3230 1.1920 0.1468 0.080 Uiso calc R 1
C C10 0.4044(3) 0.9025(3) 0.3959(2) 0.0555(6) Uani d . 1
H H10A 0.4155 0.8069 0.4915 0.080 Uiso calc R 1
H H10B 0.3106 0.9938 0.4011 0.080 Uiso calc R 1
H H10C 0.5261 0.9283 0.3812 0.080 Uiso calc R 1
C C11 0.2970(3) 0.5041(3) 0.1814(3) 0.0578(6) Uani d . 1
H H11A 0.2239 0.5086 0.0936 0.080 Uiso calc R 1
H H11B 0.2423 0.4511 0.2756 0.080 Uiso calc R 1
H H11C 0.4270 0.4429 0.1879 0.080 Uiso calc R 1
C C12 0.0842(3) 0.7598(3) 0.6794(2) 0.0541(6) Uani d . 1
H H12 0.0177 0.8676 0.6581 0.080 Uiso calc R 1
H H1 0.221(3) 0.773(3) -0.074(3) 0.080 Uiso d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 N1 C5 123.13(17)
C1 N1 H1 122.9(15)
C5 N1 H1 113.9(15)
C7 N2 H2A 120.0
C7 N2 H2B 120.0
H2A N2 H2B 120.0
N1 C1 C2 119.53(19)
N1 C1 C11 117.84(18)
C2 C1 C11 122.62(18)
C3 C2 C1 121.30(18)
C3 C2 H2 119.4
C1 C2 H2 119.4
C2 C3 C4 118.52(17)
C2 C3 C10 119.85(17)
C4 C3 C10 121.61(19)
C3 C4 C9 124.54(17)
C3 C4 C5 119.25(19)
C9 C4 C5 116.21(17)
N1 C5 C6 119.79(16)
N1 C5 C4 118.25(17)
C6 C5 C4 121.96(18)
C7 C6 C5 120.03(16)
C7 C6 H6 120.0
C5 C6 H6 120.0
N2 C7 C6 122.30(17)
N2 C7 C8 118.82(19)
C6 C7 C8 118.87(16)
C9 C8 C7 120.96(19)
C9 C8 H8 119.5
C7 C8 H8 119.5
C8 C9 C4 121.97(18)
C8 C9 H9 119.0
C4 C9 H9 119.0
C3 C10 H10A 109.5
C3 C10 H10B 109.5
H10A C10 H10B 109.5
C3 C10 H10C 109.5
H10A C10 H10C 109.5
H10B C10 H10C 109.5
C1 C11 H11A 109.5
C1 C11 H11B 109.5
H11A C11 H11B 109.5
C1 C11 H11C 109.5
H11A C11 H11C 109.5
H11B C11 H11C 109.5
O1 C12 O2 129.6(2)
O1 C12 H12 115.2
O2 C12 H12 115.2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C12 1.210(3)
O2 C12 1.217(2)
N1 C1 1.327(2)
N1 C5 1.370(2)
N1 H1 0.99(3)
N2 C7 1.355(2)
N2 H2A 0.8600
N2 H2B 0.8600
C1 C2 1.385(3)
C1 C11 1.493(3)
C2 C3 1.379(3)
C2 H2 0.9300
C3 C4 1.407(3)
C3 C10 1.500(2)
C4 C9 1.417(3)
C4 C5 1.419(2)
C5 C6 1.391(2)
C6 C7 1.373(3)
C6 H6 0.9300
C7 C8 1.428(3)
C8 C9 1.345(3)
C8 H8 0.9300
C9 H9 0.9300
C10 H10A 0.9600
C10 H10B 0.9600
C10 H10C 0.9600
C11 H11A 0.9600
C11 H11B 0.9600
C11 H11C 0.9600
C12 H12 0.9300
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 O2 1_554 0.99(3) 1.69(3) 2.660(2) 167(2)
N2 H2B O1 1_564 0.86 2.13 2.954(3) 159.8
N2 H2A O1 2_575 0.86 2.08 2.908(2) 162.6
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21125027
