8-Ammonioquinolinium Dichloride
Yaw Kai Yan; Ngoh Khang Goh; Lian Ee Khoo; Acta Crystallographica Section C 54 (1998) 1322–1324; doi:10.1107/S0108270198003977

data_2007599
_publ_section_title
;
 8-Ammonioquinolinium Dichloride
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1322
_journal_page_last               1324
_journal_paper_doi               10.1107/S0108270198003977
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C9 H10 N2 2+, 2Cl 1-'
_chemical_formula_sum            'C9 H10 Cl2 N2'
_chemical_formula_weight         217.09
_chemical_name_systematic        ' 8-Ammonioquinolinium dichloride'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                78.078(9)
_cell_angle_beta                 78.886(11)
_cell_angle_gamma                61.473(7)
_cell_formula_units_Z            2
_cell_length_a                   8.0599(10)
_cell_length_b                   8.4190(10)
_cell_length_c                   8.4446(8)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      13.60
_cell_measurement_theta_min      4.96
_cell_volume                     489.63(10)
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4432
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2239
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
' w = 1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.0644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                1896
_reflns_number_total             2240
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1080.cif
_cod_data_source_block           yyk7
_cod_database_code               2007599