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_4003460
_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_moiety         'C29 H19 Cd N7 O2, 3(H2 O)'
_chemical_formula_sum            'C29 H25 Cd N7 O5'
_chemical_formula_weight         663.96
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.956(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4534(4)
_cell_length_b                   17.0371(3)
_cell_length_c                   13.6760(3)
_cell_measurement_reflns_used    4143
_cell_measurement_temperature    250.01(10)
_cell_measurement_theta_max      72.8800
_cell_measurement_theta_min      4.5520
_cell_volume                     2727.41(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -81.00  36.00   1.00    1.00    --  -41.14  19.00 120.00  117
  2  \w     56.00 122.00   1.00    1.00    --   41.14-178.00 -90.00   66
  3  \w     88.00 124.00   1.00    1.00    --   41.14 178.00 120.00   36
  4  \w     30.00 128.00   1.00    1.00    --  106.40 -30.00  30.00   98
  5  \w     97.00 177.00   1.00    1.00    --  106.40 125.00 120.00   80
  6  \w     86.00 178.00   1.00    1.00    --  106.40  30.00-150.00   92
  7  \w     24.00 102.00   1.00    1.00    --  106.40 -95.00  60.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1019075000
_diffrn_orient_matrix_UB_12      0.0510746000
_diffrn_orient_matrix_UB_13      0.0005169000
_diffrn_orient_matrix_UB_21      0.0299042000
_diffrn_orient_matrix_UB_22      -0.0157502000
_diffrn_orient_matrix_UB_23      0.1172322000
_diffrn_orient_matrix_UB_31      0.0776894000
_diffrn_orient_matrix_UB_32      0.0729652000
_diffrn_orient_matrix_UB_33      0.0248798000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8434
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         66.000
_diffrn_reflns_theta_min         3.776
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.286
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4714
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0985P)^2^+5.6004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1656
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4131
_reflns_number_total             4714
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b04440_si_002.cif
_cod_data_source_block           LIFM-Wz-1-250k
_cod_original_cell_volume        2727.40(13)
_cod_database_code               4003460
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.388
_shelx_estimated_absorpt_t_min   0.355
_reflns_odcompleteness_completeness 99.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1W) \\sim Ueq, Uanis(O2W) \\sim Ueq, Uanis(O3W) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
3.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C9(H9), C26(H26), C24(H24), C27(H27), C7(H7), C1(H1), C29(H29),
 C4(H4), C2(H2), C15(H15), C14(H14), C12(H12), C18(H18), C21(H21), C20(H20),
 C17(H17), C3(H3), C13(H13)
;
_shelx_res_checksum              28347
_shelx_hkl_checksum              30719
_olex2_date_sample_data_collection 2018-03-04
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.199
_oxdiff_exptl_absorpt_empirical_full_min 0.589