Enhancing the performance of molecule-based piezoelectric sensors by optimizing their microstructures.
Tang, Zheng-Xiao; Wang, Bin; Li, Zhi-Rui; Huang, Zhuo; Zhao, Hai-Xia; Long, La-Sheng; Zheng, Lan-Sun; Chemical science 15 (2024) 18060–18066; doi:10.1039/d4sc05442c

data_1572819
_publ_section_title
;
 Enhancing the performance of molecule-based piezoelectric sensors by
 optimizing their microstructures.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              18060
_journal_page_last               18066
_journal_paper_doi               10.1039/d4sc05442c
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'Br4 Ga, C5 H13 Br N'
_chemical_formula_sum            'C5 H13 Br5 Ga N'
_chemical_formula_weight         556.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-09-22 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5264(3)
_cell_length_b                   12.9009(3)
_cell_length_c                   13.4160(4)
_cell_measurement_reflns_used    1832
_cell_measurement_temperature    300.00(10)
_cell_measurement_theta_max      74.2530
_cell_measurement_theta_min      6.2250
_cell_volume                     1475.74(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.980
_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    -87.00 -13.00   1.00    1.00    --  -40.50 125.00-180.00   74
  2  \w   -114.00 -13.00   1.00    1.00    --  -40.50 -19.00 150.00  101
  3  \w     33.00 130.00   1.00    3.60    --  107.03 -77.00   0.00   97
  4  \w     27.00  94.00   1.00    3.60    --  107.03 -94.00 -60.00   67
  5  \w    114.00 173.00   1.00    3.60    --  107.03  77.00 -60.00   59
  6  \w    115.00 178.00   1.00    3.60    --  107.03  77.00-150.00   63
  7  \w     41.00 108.00   1.00    3.60    --  107.03-125.00-120.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1198172000
_diffrn_orient_matrix_UB_12      -0.0875059000
_diffrn_orient_matrix_UB_13      -0.0178201000
_diffrn_orient_matrix_UB_21      -0.1268607000
_diffrn_orient_matrix_UB_22      0.0641952000
_diffrn_orient_matrix_UB_23      0.0535969000
_diffrn_orient_matrix_UB_31      -0.0466683000
_diffrn_orient_matrix_UB_32      0.0499524000
_diffrn_orient_matrix_UB_33      -0.0999489000
_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  0.0309
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2419
_diffrn_reflns_point_group_measured_fraction_full 0.765
_diffrn_reflns_point_group_measured_fraction_max 0.738
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.367
_diffrn_reflns_theta_min         6.222
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    18.112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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    2.504
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.04(13)
_refine_ls_extinction_coef       0.00085(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1195
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0798P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1167
_reflns_Friedel_coverage         0.441
_reflns_Friedel_fraction_full    0.512
_reflns_Friedel_fraction_max     0.473
_reflns_number_gt                1103
_reflns_number_total             1195
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05442c2.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 1572819.cif.'
_cod_database_code               1572819
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         CHONGaBr5
_shelx_estimated_absorpt_t_max   0.325
_shelx_estimated_absorpt_t_min   0.074
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C3
 1.52 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C3 \\sim N1 \\sim C1 \\sim C4 \\sim C2 \\sim Br3: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
4. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5)
 H3A(0.5) H3B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
5.b Me refined with riding coordinates:
 C1(H1A,H1B,H1C)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_shelx_res_checksum              33536
_shelx_hkl_checksum              43737
_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 3.341
_oxdiff_exptl_absorpt_empirical_full_min 0.635