Breathing-Ignited Long Persistent Luminescence in a Resilient Metal‒Organic Framework
Wang, Zheng; Zhu, Cheng-Yi; Wei, Zhang-Wen; Fan, Ya-Nan; Pan, Mei; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.9b04440

data_4003463
_publ_section_title
;
 Breathing-Ignited Long Persistent Luminescence in a Resilient
 Metal--Organic Framework
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b04440
_journal_year                    2020
_chemical_formula_sum            'C29 H19 Cd N7 O2'
_chemical_formula_weight         609.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.134(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5030(14)
_cell_length_b                   17.522(2)
_cell_length_c                   13.9074(14)
_cell_measurement_reflns_used    1307
_cell_measurement_temperature    350(2)
_cell_measurement_theta_max      68.3580
_cell_measurement_theta_min      5.0460
_cell_volume                     2470.7(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      350(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_unetI/netI     0.1009
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5954
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        60.994
_diffrn_reflns_theta_max         60.993
_diffrn_reflns_theta_min         4.149
_exptl_absorpt_coefficient_mu    7.438
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         2.727
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1834
_refine_ls_R_factor_gt           0.0956
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+54.1234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2599
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1825
_reflns_number_total             3555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b04440_si_002.cif
_cod_data_source_block           LIFM-WZ-1-350K
_cod_original_cell_volume        2470.6(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4003463
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.332
_shelx_estimated_absorpt_t_max   0.365
_shelx_res_checksum              86385
_shelx_hkl_checksum              54132