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_1554119
_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         'C34 H17 N5 S2'
_chemical_formula_sum            'C34 H17 N5 S2'
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_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
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_cell_length_b                   12.910(4)
_cell_length_c                   16.731(5)
_cell_measurement_reflns_used    2273
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.063
_cell_measurement_theta_min      2.518
_cell_volume                     1616.5(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.033
_diffrn_reflns_theta_min         1.337
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0685
_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^)+(0.1187P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2143
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4290
_reflns_number_total             6976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp8b10118_si_002.cif
_cod_data_source_block           mo_20180901hw5_0m_sqd
_cod_database_code               1554119
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              57341
_shelx_hkl_checksum              90433