Aggregation-induced emission and reversible mechanoresponsive behavior of boryl substituted phenothiazine
Zhang, Weidong; Zhou, Juanfang; Zhang, Chao; Liu, Xinliang; New Journal of Chemistry 47 (2023) 20510–20516; doi:10.1039/D3NJ04283A

data_7062809
_publ_section_title
;
 Aggregation-induced emission and reversible mechanoresponsive behavior of
 boryl substituted phenothiazine
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20510
_journal_page_last               20516
_journal_paper_doi               10.1039/D3NJ04283A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C8 H6 N2 O7'
_chemical_formula_sum            'C8 H6 N2 O7'
_chemical_formula_weight         242.15
_chemical_name_systematic
;
'2,4-dihydroxy-3,5-dinitrophenon'
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc6jv2m
_audit_creation_method           SHELXL-97
_audit_update_record
;
2002-10-04 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7200(19)
_cell_length_b                   9.6800(19)
_cell_length_c                   10.800(2)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     966.4(4)
_computing_cell_refinement       CrysAlisRED
_computing_data_collection       CrysAlisCCD
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    Diamond
_computing_publication_material  Shelstl
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Kuma4CCD
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12091
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        '2 %'
_diffrn_standards_interval_count '50 frames'
_diffrn_standards_interval_time  '350 sec'
_diffrn_standards_number         '1 frame'
_exptl_absorpt_coefficient_mu    0.150
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         1264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0693P)^2^+0.2924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                1000
_reflns_number_total             1264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3nj04283a2.cif
_cod_data_source_block           22a
_cod_depositor_comments
'Adding full bibliography for 7062809--7062811.cif.'
_cod_original_cell_volume        966.4(3)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7062809