Photochromism and photoresponsive luminescence in naphthalenediimide coordination polymers with high thermostability
Zhang, Le-Tian; Xia, Bin; Zhang, Xia; Lu, Sha; Zhou, Xian-Xian; Li, Quan-Wen; Wang, Qing-Lun; CrystEngComm 23 (2021) 140–145; doi:10.1039/D0CE01317J

data_7241419
_publ_section_title
;
 Photochromism and photoresponsive luminescence in naphthalenediimide
 coordination polymers with high thermostability
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              140
_journal_page_last               145
_journal_paper_doi               10.1039/D0CE01317J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C76 H40 N8 O16 Zn2, H2 O'
_chemical_formula_sum            'C76 H42 N8 O17 Zn2'
_chemical_formula_weight         1469.91
_chemical_properties_physical    Light-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-14 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                89.1400(10)
_cell_angle_beta                 79.8480(10)
_cell_angle_gamma                62.9980(10)
_cell_formula_units_Z            2
_cell_length_a                   14.1670(2)
_cell_length_b                   14.5777(2)
_cell_length_c                   17.0380(2)
_cell_measurement_reflns_used    22201
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.1650
_cell_measurement_theta_min      3.3960
_cell_volume                     3077.58(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.967
_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    -33.00  37.00   0.50    0.50    --    0.00 -57.00 -30.00  140
  2  \w    -89.00  27.00   0.50    0.50    --    0.00 -82.00-150.00  232
  3  \w      0.00  57.00   0.50    0.50    --    0.00  19.00 -60.00  114
  4  \w    -86.00 -52.00   0.50    0.50    --    0.00 -57.00 -30.00   68
  5  \w    -89.00 -37.00   0.50    0.50    --    0.00  19.00 -60.00  104
  6  \w      9.00 132.00   0.50    0.50    --   98.20 -82.00 150.00  246
  7  \w      9.00 141.00   0.50    0.50    --   98.20 -82.00 -60.00  264
  8  \w    103.00 134.00   0.50    0.50    --   98.20  77.00 -30.00   62
  9  \w     87.00 115.00   0.50    0.50    --   98.20 -82.00  60.00   56
 10  \w     10.00  50.00   0.50    0.50    --   98.20 -82.00  60.00   80
 11  \w     86.00 152.00   0.50    0.50    --   98.20  61.00   0.00  132
 12  \w    154.00 180.00   0.50    0.50    --   98.20  82.00-120.00   52
 13  \w    156.00 185.00   0.50    0.50    --   98.20  30.00  90.00   58
 14  \w     16.00 111.00   0.50    0.50    --   98.20 -61.00 -60.00  190
 15  \w      9.00 188.00   0.50    0.50    --   98.20  15.00-150.00  358
 16  \w     17.00 132.00   0.50    0.50    --   98.20 -61.00 150.00  230
 17  \w     89.00 119.00   0.50    0.50    --   98.20  30.00  90.00   60
 18  \w     89.00 114.00   0.50    0.50    --   98.20 -82.00-150.00   50
 19  \w      9.00  35.00   0.50    0.50    --   98.20 -82.00   0.00   52
 20  \w     84.00 126.00   0.50    0.50    --   98.20 -82.00   0.00   84
 21  \w     61.00 127.00   0.50    0.50    --   98.20  77.00  90.00  132
 22  \w    104.00 136.00   0.50    0.50    --   98.20  45.00-150.00   64
 23  \w     72.00  97.00   0.50    0.50    --   98.20 -82.00-120.00   50
 24  \w     84.00 145.00   0.50    0.50    --   98.20  82.00-120.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0694039000
_diffrn_orient_matrix_UB_12      0.0184861000
_diffrn_orient_matrix_UB_13      -0.0726559000
_diffrn_orient_matrix_UB_21      0.1009269000
_diffrn_orient_matrix_UB_22      -0.0584384000
_diffrn_orient_matrix_UB_23      0.0373432000
_diffrn_orient_matrix_UB_31      0.0212503000
_diffrn_orient_matrix_UB_32      -0.1019268000
_diffrn_orient_matrix_UB_33      -0.0425562000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31508
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.380
_diffrn_reflns_theta_min         2.642
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       Block
_exptl_crystal_F_000             1500
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         11965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+1.8607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1144
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11101
_reflns_number_total             11965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01317j2.cif
_cod_data_source_block           zn-ddc-dpndi-120k
_cod_depositor_comments
'Adding full bibliography for 7241419--7241420.cif.'
_cod_database_code               7241419
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.a Free rotating group:
 O0AA(H0AA,H0AB)
2.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C49(H49), C68(H68), C24(H24), C50(H50), C69(H69), C27(H27),
 C26(H26), C39(H39), C57(H57), C44(H44), C45(H45), C53(H53), C72(H72), C17(H17),
  C23(H23), C64(H64), C29(H29), C76(H76), C63(H63), C12(H12), C20(H20),
 C18(H18), C33(H33), C7(H7), C52(H52), C21(H21), C13(H13), C5(H5), C55(H55),
 C51(H51), C54(H54), C10(H10), C31(H31), C74(H74), C3(H3), C9(H9), C4(H4),
 C30(H30), C75(H75)
;
_shelx_res_checksum              70270
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.406
_oxdiff_exptl_absorpt_empirical_full_min 0.680