Trimodal operation of a robust smart organic crystal.
Wu, Wenbo; Chen, Kui; Yu, Hui; Zhu, Jiaxuan; Feng, Yaoguang; Wang, Jingkang; Huang, Xin; Li, Liang; Hao, Hongxun; Wang, Ting; Wang, Na; Naumov, Panče; Chemical science 15 (2024) 9287–9297; doi:10.1039/d4sc02152e

data_1571606
_publ_section_title
;
 Trimodal operation of a robust smart organic crystal.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              9287
_journal_page_last               9297
_journal_paper_doi               10.1039/d4sc02152e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C15 H10 Cl F3 N2 O2'
_chemical_formula_sum            'C15 H10 Cl F3 N2 O2'
_chemical_formula_weight         342.70
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-20
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-03-20 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 85.985(10)
_cell_angle_gamma                90
_cell_formula_units_Z            7
_cell_length_a                   19.0164(19)
_cell_length_b                   9.4918(12)
_cell_length_c                   8.9166(11)
_cell_measurement_reflns_used    2364
_cell_measurement_temperature    374.4
_cell_measurement_theta_max      62.3770
_cell_measurement_theta_min      4.9850
_cell_volume                     1605.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      374.4
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.927
_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    150.00 175.00   0.50    0.34    --  108.45  77.00  90.00   50
  2  \w    107.00 139.00   0.50    0.34    --  108.45  77.00  90.00   64
  3  \w     73.00  98.00   0.50    0.34    --  108.45  77.00  90.00   50
  4  \w     78.00 115.00   0.50    0.34    --  108.45  61.00  60.00   74
  5  \w    119.00 175.00   0.50    0.34    --  108.45  61.00  60.00  112
  6  \w    136.00 175.00   0.50    0.34    --  108.45  45.00   0.00   78
  7  \w     80.00 114.00   0.50    0.34    --  108.45  45.00   0.00   68
  8  \w     82.00 108.00   0.50    0.34    --  108.45  61.00 -60.00   52
  9  \w    126.00 174.00   0.50    0.34    --  108.45  61.00 -60.00   96
 10  \w      2.00 114.00   0.50    0.08    --   36.37  77.00  60.00  224
 11  \w     -9.00  32.00   0.50    0.08    --  -36.37  57.00  30.00   82
 12  \w    -62.00 -15.00   0.50    0.08    --  -36.37  57.00  30.00   94
 13  \w    -33.00  39.00   0.50    0.08    --  -36.37  57.00 -90.00  144
 14  \w     -3.00  23.00   0.50    0.08    --  -36.37  57.00-180.00   52
 15  \w    -51.00 -22.00   0.50    0.34    -- -100.00  45.00  60.00   58
 16  \w   -137.00 -29.00   0.50    0.34    -- -100.00  80.00 105.85  216
 17  \w   -138.00 -70.00   0.50    0.34    -- -100.00  80.00  59.53  136
 18  \w    -46.00 -21.00   0.50    0.34    -- -100.00  45.00 150.00   50
 19  \w    -70.00 -25.00   0.50    0.34    -- -100.00  61.00  60.00   90
 20  \w    -49.00 -23.00   0.50    0.34    -- -100.00  45.00  30.00   52
 21  \w    -52.00 -27.00   0.50    0.34    -- -100.00  45.00 -90.00   50
 22  \w    -52.00 -19.00   0.50    0.34    -- -100.00  45.00-120.00   66
 23  \w    -49.00 -19.00   0.50    0.34    -- -100.00  45.00-180.00   60
 24  \w   -103.00 -77.00   0.50    0.34    -- -100.00  77.00-180.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0271209000
_diffrn_orient_matrix_UB_12      0.1521850000
_diffrn_orient_matrix_UB_13      -0.0224729000
_diffrn_orient_matrix_UB_21      0.0765493000
_diffrn_orient_matrix_UB_22      0.0527596000
_diffrn_orient_matrix_UB_23      -0.0011974000
_diffrn_orient_matrix_UB_31      -0.0026188000
_diffrn_orient_matrix_UB_32      -0.0193413000
_diffrn_orient_matrix_UB_33      -0.1717121000
_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  0.0293
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7062
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.385
_diffrn_reflns_theta_min         2.329
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.502
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
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    1.418
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0024(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0801
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2936
_refine_ls_wR_factor_ref         0.3238
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1866
_reflns_number_total             2942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02152e19.cif
_cod_data_source_block           CTBB_374K_Form_II
_cod_depositor_comments
'Adding full bibliography for 1571604--1571609.cif.'
_cod_database_code               1571606
_shelx_shelxl_version_number     2018/3
_publ_section_exptl
;
Any special experimental details
;
_shelx_estimated_absorpt_t_max   0.641
_shelx_estimated_absorpt_t_min   0.550
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N003(H003), C007(H007), C009(H009), C00A(H00A), C00D(H00D), C00E(H00E),
 C00G(H00G), C00H(H00H), C00I(H00I), C00L(H00L)
;
_shelx_res_checksum              6137
_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 3.817
_oxdiff_exptl_absorpt_empirical_full_min 0.394