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_7241420
_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         'C38 H22 Cd N4 O9'
_chemical_formula_sum            'C38 H22 Cd N4 O9'
_chemical_formula_weight         790.99
_chemical_properties_physical    Light-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-07-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2020-09-02 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.6379(2)
_cell_length_b                   11.34820(10)
_cell_length_c                   28.6405(3)
_cell_measurement_reflns_used    11301
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.0550
_cell_measurement_theta_min      4.7590
_cell_volume                     6057.66(11)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.970
_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    -35.00   9.00   0.50    0.50    --    0.00  57.00  30.00   88
  2  \w    -17.00  36.00   0.50    0.50    --    0.00 -57.00 -60.00  106
  3  \w    -89.00 -27.00   0.50    0.50    --    0.00 -57.00 -60.00  124
  4  \w     17.00 139.00   0.50    0.50    --   98.20 -45.00-180.00  244
  5  \w      9.00 102.00   0.50    0.50    --   98.20 -61.00   0.00  186
  6  \w     10.00  96.00   0.50    0.50    --   98.20 -82.00   0.00  172
  7  \w     99.00 128.00   0.50    0.50    --   98.20 -45.00 -60.00   58
  8  \w     11.00  36.00   0.50    0.50    --   98.20 -45.00 -60.00   50
;
_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      0.0471201000
_diffrn_orient_matrix_UB_12      0.0245476000
_diffrn_orient_matrix_UB_13      0.0431032000
_diffrn_orient_matrix_UB_21      0.0607836000
_diffrn_orient_matrix_UB_22      0.0437913000
_diffrn_orient_matrix_UB_23      -0.0320276000
_diffrn_orient_matrix_UB_31      -0.0303635000
_diffrn_orient_matrix_UB_32      0.1261297000
_diffrn_orient_matrix_UB_33      0.0027638000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18815
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.522
_diffrn_reflns_theta_min         3.086
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    6.386
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66650
_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            orange
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       Block
_exptl_crystal_F_000             3184
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+5.4251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0694
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5569
_reflns_number_total             5919
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01317j2.cif
_cod_data_source_block           cd-block
_cod_depositor_comments
'Adding full bibliography for 7241419--7241420.cif.'
_cod_database_code               7241420
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C11(H11), C12(H12), C16(H16), C17(H17),
 C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C30(H30), C31(H31),
  C33(H33), C34(H34), C36(H36), C37(H37)
;
_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 1.423
_oxdiff_exptl_absorpt_empirical_full_min 0.764