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_1571608
_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             2022-12-20
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-03-20 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.5615(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8875(3)
_cell_length_b                   8.26765(14)
_cell_length_c                   19.4727(3)
_cell_measurement_reflns_used    13815
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      78.6700
_cell_measurement_theta_min      4.5940
_cell_volume                     3020.85(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.911
_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     -9.00  17.00   0.50    0.50    --    5.00  57.00-180.00   52
  2  \w     42.00  68.00   0.50    0.50    --    5.00  57.00-180.00   52
  3  \w    -95.00 -14.00   0.50    0.50    --  -48.80 -72.00  90.00  162
  4  \w   -135.00 -99.00   0.50    0.50    --  -48.80 -72.00  90.00   72
  5  \w    -67.00   6.00   0.50    0.50    --  -48.80  57.00 -30.00  146
  6  \w   -131.00 -20.00   0.50    0.50    --  -48.80 -57.00-180.00  222
  7  \w    -78.00 -25.00   0.50    1.50    -- -110.00  19.00  30.00  106
  8  \w   -123.00 -47.00   0.50    1.50    -- -110.00  72.00 -30.00  152
  9  \w   -191.00-117.50   0.50    1.50    -- -110.00 -72.00 -90.00  147
 10  \w   -192.00-152.00   0.50    1.50    -- -110.00 -72.00  90.00   80
 11  \w   -190.00 -90.00   0.50    1.50    -- -110.00 -72.00 -30.00  200
 12  \w   -155.00-102.00   0.50    1.50    -- -110.00  19.00  30.00  106
 13  \w    -69.00 -24.00   0.50    1.50    -- -110.00  72.00  60.00   90
 14  \w   -140.00 -63.00   0.50    1.50    -- -110.00  72.00  30.00  154
 15  \w   -139.00 -39.00   0.50    1.50    -- -110.00  72.00  90.00  200
 16  \w   -111.00 -86.00   0.50    1.50    -- -110.00  72.00 -60.00   50
 17  \w   -132.00 -89.00   0.50    1.50    -- -110.00  72.00  60.00   86
 18  \w   -109.00 -84.00   0.50    1.50    -- -110.00  72.00   0.00   50
 19  \w   -185.00 -94.00   0.50    1.50    -- -110.00 -72.00  30.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0016714000
_diffrn_orient_matrix_UB_12      -0.1487277000
_diffrn_orient_matrix_UB_13      0.0474484000
_diffrn_orient_matrix_UB_21      0.0064541000
_diffrn_orient_matrix_UB_22      0.1116901000
_diffrn_orient_matrix_UB_23      0.0638183000
_diffrn_orient_matrix_UB_31      -0.0817612000
_diffrn_orient_matrix_UB_32      0.0119931000
_diffrn_orient_matrix_UB_33      -0.0050982000
_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  0.0431
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22817
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         88.985
_diffrn_reflns_theta_min         4.571
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.00079(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0622
_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^)+(0.0517P)^2^+7.1148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1767
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5850
_reflns_number_total             6291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02152e19.cif
_cod_data_source_block           CTBB_113K_Form_III
_cod_depositor_comments
'Adding full bibliography for 1571604--1571609.cif.'
_cod_original_cell_volume        3020.84(9)
_cod_database_code               1571608
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.632
_shelx_estimated_absorpt_t_min   0.556
_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:
 N1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), N3(H3A), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C25(H25),
 C26(H26), C28(H28), C29(H29)
;
_shelx_res_checksum              98571
_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 2.538
_oxdiff_exptl_absorpt_empirical_full_min 0.535