Changes in piezochromic luminescence of a charge transfer complex subjected to grinding and isotropic compression
Wang, Shuai; Xiang, Wenxin; Pan, Chen; Chen, Jinqiu; Li, Wenju; Zhang, Jing; Zhao, Jianfeng; Liu, Guangfeng; CrystEngComm 25 (2023) 3861–3865; doi:10.1039/D3CE00447C

data_7246917
_publ_section_title
;
 Changes in piezochromic luminescence of a charge transfer complex
 subjected to grinding and isotropic compression
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              3861
_journal_page_last               3865
_journal_paper_doi               10.1039/D3CE00447C
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C16 H10 O, C10 H2 N4'
_chemical_formula_sum            'C26 H12 N4 O'
_chemical_formula_weight         396.40
_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             2022-04-24
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-30 deposited with the CCDC.	2023-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.753(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9325(3)
_cell_length_b                   7.8534(4)
_cell_length_c                   15.8599(8)
_cell_measurement_reflns_used    3529
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      26.747
_cell_measurement_theta_min      2.594
_cell_volume                     973.75(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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      193.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13819
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         2.594
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1151 before and 0.0649 after correction.
The Ratio of minimum to maximum transmission is 0.9180.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Flack x determined using 1266 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4057
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0740
_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^)+(0.1087P)^2^+0.7897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2152
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    0.849
_reflns_Friedel_fraction_max     0.815
_reflns_number_gt                3430
_reflns_number_total             4057
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00447c2.cif
_cod_data_source_block           mo_20220422_ny_xwx_0m
_cod_depositor_comments
'Adding full bibliography for 7246917--7246918.cif.'
_cod_database_code               7246917
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.986
_olex2_refinement_description
;
1. Rigid bond restraints
 C9, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C4(H4), C3(H3), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C21(H21), C26(H26)
2.b Fitted hexagon refined as free rotating group:
 C2(C1,C6,C5,C4,C3), C8(C9,C10,C11,C12,C7)
;
_shelx_res_checksum              66716
_olex2_submission_special_instructions 'No special instructions were received'