6,9-Dichloro-1,2,3,4-tetrahydroacridine
Elsinghorst, Paul Wilhelm; Nieger, Martin; Gütschow, Michael; Acta Crystallographica Section E 63 (2007) o1818–o1820; doi:10.1107/S1600536807011701

data_2212929
_publ_section_title
;
 6,9-Dichloro-1,2,3,4-tetrahydroacridine
;
_journal_coeditor_code           HK2214
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1818
_journal_page_last               o1820
_journal_paper_doi               10.1107/S1600536807011701
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H11 Cl2 N'
_chemical_formula_moiety         'C13 H11 Cl2 N'
_chemical_formula_sum            'C13 H11 Cl2 N'
_chemical_formula_weight         252.13
_chemical_melting_point          92
_chemical_name_systematic
;
6,9-Dichloro-1,2,3,4-tetrahydroacridine
;
_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                108.603(5)
_cell_angle_beta                 95.617(5)
_cell_angle_gamma                116.885(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4050(6)
_cell_length_b                   9.0451(7)
_cell_length_c                   9.0962(9)
_cell_measurement_reflns_used    1326
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     560.07(9)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and SHELXTL (Sheldrick,
2001)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'rotation in \f and \w (2\%)'
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_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            4104
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0347P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                1461
_reflns_number_total             1913
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2214.cif
_cod_data_source_block           I
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_cod_database_fobs_code          2212929