The crystal structure of 5,6-dichloro-2-(quinolin-8-yl)isoindoline-1,3-dione, C17H8Cl2N2O2
Chen, Jie; Zhu, Hengmei; Cai, Zhigang; Hu, Jing; Shen, Lili; Zhang, Yali; Xu, Xiaoping; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 255–256; doi:10.1515/ncrs-2021-0454

data_8105196
_publ_section_title
;
 The crystal structure of
 5,6-dichloro-2-(quinolin-8-yl)isoindoline-1,3-dione, C17H8Cl2N2O2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              255
_journal_page_last               256
_journal_paper_doi               10.1515/ncrs-2021-0454
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C17 H8 Cl2 N2 O2'
_chemical_formula_sum            'C17 H8 Cl2 N2 O2'
_chemical_formula_weight         343.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                85.2310(10)
_cell_angle_beta                 85.0270(10)
_cell_angle_gamma                71.013(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9032(2)
_cell_length_b                   9.0843(3)
_cell_length_c                   10.8051(2)
_cell_measurement_reflns_used    3652
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.2970
_cell_measurement_theta_min      5.1320
_cell_volume                     729.54(3)
_computing_cell_refinement
'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015) [1]'
_computing_data_collection
'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015) [1]'
_computing_data_reduction
'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015) [1]'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009) [2]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009) [2]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015) [3]'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018) [4]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3031
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -63.00  33.00   1.00    1.50    --  -40.55  38.00   0.00   96
  2  \w    -61.00  32.00   1.00    1.50    --  -40.55  57.00-150.00   93
  3  \w     48.00  80.00   1.00    1.50    --   40.55 -99.00 -30.00   32
  4  \w     31.00  58.00   1.00    1.50    --   40.55-125.00 -90.00   27
  5  \w     68.00 135.00   1.00    4.00    --  107.14 -61.00 -90.00   67
  6  \w     96.00 126.00   1.00    4.00    --  107.14 -30.00-180.00   30
  7  \w     47.00  74.00   1.00    4.00    --  107.14 -30.00-180.00   27
  8  \w     36.00  77.00   1.00    4.00    --  107.14 -95.00 -60.00   41
  9  \w     72.00 107.00   1.00    4.00    --  107.14 -95.00   0.00   35
 10  \w     41.00  71.00   1.00    4.00    --  107.14-125.00-120.00   30
 11  \w     35.00 120.00   1.00    4.00    --  107.14-125.00 -90.00   85
 12  \w     41.00 128.00   1.00    4.00    --  107.14 -30.00  30.00   87
 13  \w     84.00 178.00   1.00    4.00    --  107.14  30.00   0.00   94
 14  \w     90.00 176.00   1.00    4.00    --  107.14  45.00  60.00   86
 15  \w     36.00 129.00   1.00    4.00    --  107.14 -77.00  60.00   93
 16  \w   -110.00 -14.00   1.00    1.50    --  -40.55 -57.00  60.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1986114000
_diffrn_orient_matrix_UB_12      0.0545748000
_diffrn_orient_matrix_UB_13      0.0484014000
_diffrn_orient_matrix_UB_21      -0.0153671000
_diffrn_orient_matrix_UB_22      -0.1586885000
_diffrn_orient_matrix_UB_23      -0.0262435000
_diffrn_orient_matrix_UB_31      0.0555142000
_diffrn_orient_matrix_UB_32      -0.0628685000
_diffrn_orient_matrix_UB_33      0.1324467000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4172
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         4.114
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+0.1526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1051
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2489
_reflns_number_total             2584
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0454_suppl.cif
_cod_data_source_block           1
_cod_database_code               8105196
_chemical_oxdiff_formula         'C H O N Cl'
_shelx_estimated_absorpt_t_max   0.661
_shelx_estimated_absorpt_t_min   0.465
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17)
;