3-Acetyl-6-chloro-2-methyl-4-phenylquinolinium perchlorate
Shahani, Tara; Fun, Hoong-Kun; Sarveswari, S.; Vijayakumar, V.; Reddy, B. Palakshi; Acta Crystallographica Section E 66 (2010) o1192–o1193; doi:10.1107/S1600536810012900

data_2225864
_publ_section_title
;
 3-Acetyl-6-chloro-2-methyl-4-phenylquinolinium perchlorate
;
_journal_coeditor_code           HB5397
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1192
_journal_page_last               o1193
_journal_paper_doi               10.1107/S1600536810012900
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H15 Cl N O + , Cl O4 -'
_chemical_formula_moiety         'C18 H15 Cl N O + , Cl O4 -'
_chemical_formula_sum            'C18 H15 Cl2 N O5'
_chemical_formula_weight         396.21
_chemical_name_systematic
;
3-Acetyl-6-chloro-2-methyl-4-phenylquinolinium perchlorate
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                92.4770(10)
_cell_angle_beta                 91.9030(10)
_cell_angle_gamma                99.5500(10)
_cell_formula_units_Z            2
_cell_length_a                   7.38620(10)
_cell_length_b                   8.8519(2)
_cell_length_c                   13.3378(3)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      35.13
_cell_measurement_theta_min      2.73
_cell_volume                     858.44(3)
_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      100.00(10)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27967
_diffrn_reflns_theta_full        34.99
_diffrn_reflns_theta_max         34.99
_diffrn_reflns_theta_min         1.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.685
_refine_diff_density_min         -1.001
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         7482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max_lt       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^)+(0.0636P)^2^+0.2949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                6933
_reflns_number_total             7482
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5397.cif
_cod_data_source_block           I
_cod_database_code               2225864
_cod_database_fobs_code          2225864