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_1571609
_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
_audit_creation_date             2024-03-18
_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                 86.26(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.031(16)
_cell_length_b                   9.539(8)
_cell_length_c                   8.813(7)
_cell_measurement_reflns_used    1736
_cell_measurement_temperature    380.00
_cell_measurement_theta_max      19.69
_cell_measurement_theta_min      2.39
_cell_volume                     1596(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX4 V2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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      380.00
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1302
_diffrn_reflns_av_unetI/netI     0.1225
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12382
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.803
_diffrn_reflns_theta_min         2.389
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4410
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1754 before and 0.1126 after correction.
The Ratio of minimum to maximum transmission is 0.5915.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3669
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.3019
_refine_ls_R_factor_gt           0.1317
_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^)+(0.1419P)^2^+1.1224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3205
_refine_ls_wR_factor_ref         0.4244
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1115
_reflns_number_total             3669
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02152e19.cif
_cod_data_source_block           CTBB_380K_Form_II
_cod_depositor_comments
'Adding full bibliography for 1571604--1571609.cif.'
_cod_database_code               1571609
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.973
_shelx_estimated_absorpt_t_min   0.965
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 O2-C15A = O2-C15
 1.3 with sigma of 0.01
 F3A-C15A \\sim F2A-C15A \\sim F1A-C15A \\sim F2-C15 \\sim F3-C15 \\sim F1-C15
 with sigma of 0.02
 F2A-F1A \\sim F3A-F2A \\sim F3A-F1A \\sim F3-F2 \\sim F2-F1 \\sim F3-F1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2 \\sim C15 \\sim F3A \\sim F1 \\sim F2 \\sim F3 \\sim F1A \\sim F2A \\sim
C15A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(F3A)=Sof(F1A)=Sof(F2A)=Sof(C15A)=1-FVAR(1)
 Sof(C15)=Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), N1(H1)
;
_shelx_res_checksum              82775
_olex2_submission_special_instructions 'No special instructions were received'