4,7-Dichloroquinoline
Kulkarni, Amol A.; King, Christopher; Butcher, Ray J.; Fortunak, Joseph M. D.; Acta Crystallographica Section E 68 (2012) o1498–; doi:10.1107/S1600536812014924

data_2234519
_publ_section_title
;
 4,7-Dichloroquinoline
;
_journal_coeditor_code           BT5833
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1498
_journal_paper_doi               10.1107/S1600536812014924
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C9 H5 Cl2 N'
_chemical_formula_moiety         'C9 H5 Cl2 N'
_chemical_formula_sum            'C9 H5 Cl2 N'
_chemical_formula_weight         198.04
_chemical_name_systematic
;
4,7-Dichloroquinoline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.2243(17)
_cell_length_b                   3.8253(5)
_cell_length_c                   23.622(3)
_cell_measurement_reflns_used    1283
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.6156
_cell_measurement_theta_min      2.9042
_cell_volume                     1635.8(3)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_sigmaI/netI    0.1028
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5147
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.82
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    6.585
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.485
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0961
_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^)+(0.1577P)^2^+4.2615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2720
_refine_ls_wR_factor_ref         0.3267
_reflns_number_gt                2148
_reflns_number_total             3188
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5833.cif
_cod_data_source_block           I
_cod_original_cell_volume        1635.8(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234519
_cod_database_fobs_code          2234519