The crystal structure of 4-chloro-2-(quinolin-8-yl)isoindoline-1,3-dione, C17H9ClN2O2
Yang, Fan; Yao, Lin; Zeng, Xu-Li; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 999–1000; doi:10.1515/ncrs-2021-0188

data_8104648
_publ_section_title
;
 The crystal structure of 4-chloro-2-(quinolin-8-yl)isoindoline-1,3-dione,
 C17H9ClN2O2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              999
_journal_page_last               1000
_journal_paper_doi               10.1515/ncrs-2021-0188
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C17 H9 Cl N2 O2'
_chemical_formula_sum            'C17 H9 Cl N2 O2'
_chemical_formula_weight         308.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 110.515(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6888(4)
_cell_length_b                   8.3775(2)
_cell_length_c                   12.9180(3)
_cell_measurement_reflns_used    5080
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.5950
_cell_measurement_theta_min      3.6120
_cell_volume                     1387.46(7)
_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 1.3 (Dolomanov et al., 2009) [2]'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009) [2]'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015) [3]'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014) [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 0.998
_diffrn_measured_fraction_theta_max 0.994
_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    -84.00 -11.00   1.00    2.00    --  -40.80 125.00  30.00   73
  2  \w   -115.00  -2.00   1.00    2.00    --  -40.80 -19.00 -60.00  113
  3  \w     26.00  53.00   1.00    2.00    --   40.80-125.00-150.00   27
  4  \w     25.00  52.00   1.00    2.00    --   40.80-125.00-180.00   27
  5  \w     36.00  97.00   1.00    2.00    --   40.80-125.00 -60.00   61
  6  \w     63.00 121.00   1.00    8.00    --  107.14-125.00 -30.00   58
  7  \w     83.00 108.00   1.00    8.00    --  107.14 -95.00  30.00   25
  8  \w     86.00 131.00   1.00    8.00    --  107.14 -77.00 120.00   45
  9  \w    146.00 174.00   1.00    8.00    --  107.14   0.00   0.00   28
 10  \w    143.00 178.00   1.00    8.00    --  107.14  77.00-150.00   35
 11  \w     76.00 127.00   1.00    8.00    --  107.14  77.00-150.00   51
 12  \w     41.00 130.00   1.00    8.00    --  107.14 -30.00 -90.00   89
 13  \w     62.00 119.00   1.00    8.00    --  107.14 -45.00-180.00   57
 14  \w     32.00 136.00   1.00    8.00    --  107.14 -77.00 -60.00  104
 15  \w     44.00 131.00   1.00    8.00    --  107.14 -45.00  60.00   87
 16  \w     56.00 109.00   1.00    8.00    --  107.14 -95.00 120.00   53
 17  \w     20.00 143.00   1.00    8.00    --  107.14   0.00   0.00  123
 18  \w   -115.00 -22.00   1.00    2.00    --  -40.80 -38.00-120.00   93
;
_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      -0.0374258000
_diffrn_orient_matrix_UB_12      -0.1714838000
_diffrn_orient_matrix_UB_13      0.0080777000
_diffrn_orient_matrix_UB_21      0.1139308000
_diffrn_orient_matrix_UB_22      -0.0585417000
_diffrn_orient_matrix_UB_23      0.0415568000
_diffrn_orient_matrix_UB_31      0.0078703000
_diffrn_orient_matrix_UB_32      0.0316836000
_diffrn_orient_matrix_UB_33      0.1200819000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8658
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.060
_diffrn_reflns_theta_min         3.447
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61472
_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    1.478
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0729P)^2^+0.2761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1224
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2344
_reflns_number_total             2619
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0188_suppl.cif
_cod_data_source_block           1
_cod_database_code               8104648
_shelx_estimated_absorpt_t_max   0.674
_shelx_estimated_absorpt_t_min   0.500
_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:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17)
;
_shelx_res_checksum              95082
_shelx_hkl_checksum              43620
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.788
_oxdiff_exptl_absorpt_empirical_full_min 0.646