Construction of a Layered Hydrogen-Bonded Organic Framework Showing High-Contrast Mechanoresponsive Luminescence Turn-On
Peng, Yu-Xin; Gan, Yi-Tao; Shi, Rong-Guang; Huang, Wei; Tao, Tao; The Journal of Physical Chemistry C 122 (2018) 29488–; doi:10.1021/acs.jpcc.8b10118

data_1554118
_publ_section_title
;
 Construction of a Layered Hydrogen-Bonded Organic Framework Showing
 High-Contrast Mechanoresponsive Luminescence Turn-On
;
_journal_issue                   51
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              29488
_journal_paper_doi               10.1021/acs.jpcc.8b10118
_journal_volume                  122
_journal_year                    2018
_chemical_formula_moiety         'C44 H26 N4 S'
_chemical_formula_sum            'C44 H26 N4 S'
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_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                105.686(6)
_cell_angle_beta                 91.636(7)
_cell_angle_gamma                93.649(6)
_cell_formula_units_Z            2
_cell_length_a                   10.498(4)
_cell_length_b                   11.830(4)
_cell_length_c                   18.204(6)
_cell_measurement_reflns_used    15805
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.759
_cell_measurement_theta_min      2.220
_cell_volume                     2169.7(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.2506
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.946
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.984
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.2039
_refine_ls_R_factor_gt           0.0925
_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^)+(0.0542P)^2^+0.2800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1893
_refine_ls_wR_factor_ref         0.2149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2500
_reflns_number_total             7550
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp8b10118_si_001.cif
_cod_data_source_block           3
_cod_database_code               1554118
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.988
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              96010
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