6,6,7,7-Tetrachloro-5,6,7,8-tetrahydroquinoline-5,8-dione
Cheng, Yu; An, Lin-Kun; Gu, Lian-Quan; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) o1365–o1366; doi:10.1107/S1600536807007398

data_2212701
_publ_section_title
;
 6,6,7,7-Tetrachloro-5,6,7,8-tetrahydroquinoline-5,8-dione
;
_journal_coeditor_code           SJ2223
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1365
_journal_page_last               o1366
_journal_paper_doi               10.1107/S1600536807007398
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H3 Cl4 N O2'
_chemical_formula_moiety         'C9 H3 Cl4 N O2'
_chemical_formula_sum            'C9 H3 Cl4 N O2'
_chemical_formula_weight         298.92
_chemical_name_systematic
;
6,6,7,7-Tetrachloro-5,6,7,8-tetrahydroquinoline-5,8-dione
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6115(4)
_cell_length_b                   10.3015(6)
_cell_length_c                   14.1723(8)
_cell_measurement_reflns_used    4235
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.4
_cell_volume                     1111.25(11)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker SMART area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6576
_diffrn_reflns_theta_full        27.1
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         2.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular block'
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.36
_refine_ls_abs_structure_details 'Flack (1983), 1012 Friedel pairs'
_refine_ls_abs_structure_Flack   0.10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          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^)+(0.0832P)^2^+0.5204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.134
_refine_ls_wR_factor_ref         0.139
_reflns_number_gt                2195
_reflns_number_total             2436
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2223.cif
_cod_data_source_block           I
_cod_original_cell_volume        1111.30(10)
_cod_database_code               2212701
_cod_database_fobs_code          2212701