A plastically bendable and polar organic crystal
Kusumoto, Sotaro; Sugimoto, Akira; Kosumi, Daisuke; Kim, Yang; Sekine, Yoshihiro; Nakamura, Masaaki; Hayami, Shinya; CrystEngComm 23 (2021) 5560–5563; doi:10.1039/D1CE00724F

data_7243196
_publ_section_title
;
 A plastically bendable and polar organic crystal
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              5560
_journal_page_last               5563
_journal_paper_doi               10.1039/D1CE00724F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C8 H5 Cl3 O'
_chemical_formula_sum            'C8 H5 Cl3 O'
_chemical_formula_weight         223.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.392(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.6879(8)
_cell_length_b                   11.923(2)
_cell_length_c                   9.1300(18)
_cell_measurement_reflns_used    2106
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.7890
_cell_measurement_theta_min      2.7570
_cell_volume                     398.12(14)
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_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    -16.00  64.00   0.50   45.00    --   20.00  54.00-120.00  160
  2  \w     69.00 109.00   0.50   45.00    --   20.00  54.00-120.00   80
  3  \w    -74.00  62.00   0.50   45.00    --   20.00  54.00   0.00  272
  4  \w     77.00 103.00   0.50   45.00    --   20.00  54.00   0.00   52
  5  \w    -24.00   1.00   0.50   45.00    --   20.00  54.00  90.00   50
  6  \w     23.00  54.00   0.50   45.00    --   20.00  54.00  90.00   62
  7  \w    -66.00 -41.00   0.50   45.00    --   20.00  54.00-180.00   50
  8  \w      8.00  33.00   0.50   45.00    --   20.00  54.00-180.00   50
  9  \w     74.00  99.00   0.50   45.00    --   20.00  54.00-180.00   50
 10  \w    -73.00 -35.00   0.50   45.00    --   20.00  54.00 -90.00   76
 11  \w    -72.00 -45.00   0.50   45.00    --   20.00  54.00-120.00   54
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0293397000
_diffrn_orient_matrix_UB_12      -0.0578285000
_diffrn_orient_matrix_UB_13      -0.0126198000
_diffrn_orient_matrix_UB_21      0.0248537000
_diffrn_orient_matrix_UB_22      -0.0096258000
_diffrn_orient_matrix_UB_23      0.0773430000
_diffrn_orient_matrix_UB_31      -0.1899316000
_diffrn_orient_matrix_UB_32      -0.0101405000
_diffrn_orient_matrix_UB_33      -0.0020983000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2421
_diffrn_reflns_point_group_measured_fraction_full 0.868
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         2.825
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_description       plate
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.502
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Flack x determined using 524 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1403
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0655P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.707
_reflns_Friedel_fraction_full    0.740
_reflns_Friedel_fraction_max     0.715
_reflns_number_gt                1329
_reflns_number_total             1403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00724f1.cif
_cod_data_source_block           201226cl3acetophenon_autored
_cod_depositor_comments          'Adding full bibliography for 7243196.cif.'
_cod_original_cell_volume        398.13(14)
_cod_database_code               7243196
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cl C O'
_chemical_oxdiff_usercomment     -120
_reflns_odcompleteness_completeness 99.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_shelx_res_checksum              6115
_shelx_hkl_checksum              71403
_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 1.964
_oxdiff_exptl_absorpt_empirical_full_min 0.545