The impact of metal ions on photoinduced electron-transfer properties: four photochromic metal‒organic frameworks based on a naphthalenediimide chromophore
Xu, Hui-Ling; Zeng, Xiao-Shan; Li, Jie; Xu, Yu-Ci; Qiu, Hai-Jiang; Xiao, Dong-Rong; CrystEngComm 20 (2018) 2430–; doi:10.1039/C8CE00213D

data_7230359
_publ_section_title
;
 The impact of metal ions on photoinduced electron-transfer properties:
 four photochromic metal--organic frameworks based on a naphthalenediimide
 chromophore
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              2430
_journal_paper_doi               10.1039/C8CE00213D
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         '0.25(C240 H80 Cd4 N16 O96)'
_chemical_formula_sum            'C60 H20 Cd N4 O24'
_chemical_formula_weight         1293.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-09-15
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2017-12-18 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.3541(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5534(2)
_cell_length_b                   22.8539(3)
_cell_length_c                   20.0964(3)
_cell_measurement_reflns_used    16781
_cell_measurement_temperature    291.11(10)
_cell_measurement_theta_max      71.5260
_cell_measurement_theta_min      4.8180
_cell_volume                     8133.3(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
  1 omega  -31.00   53.00   1.0000    3.6400
omega____ theta____ kappa____ phi______ frames
    -       36.4703  -57.0000  120.0000 84

  2 omega   10.00  104.00   1.0000    3.6400
omega____ theta____ kappa____ phi______ frames
    -       36.4703   77.0000  -60.0000 94

  3 omega    1.00   75.00   1.0000    3.6400
omega____ theta____ kappa____ phi______ frames
    -       36.4703  -99.0000  -90.0000 74

  4 omega    1.00   28.00   1.0000    3.6400
omega____ theta____ kappa____ phi______ frames
    -       36.4703   92.0000 -113.1244 27

  5 omega   20.00  104.00   1.0000    3.6400
omega____ theta____ kappa____ phi______ frames
    -       36.4703   57.0000  120.0000 84

  6 omega  -31.00   53.00   1.0000    3.6400
omega____ theta____ kappa____ phi______ frames
    -       36.4703  -57.0000    0.0000 84

  7 omega   55.00  109.00   1.0000    3.6400
omega____ theta____ kappa____ phi______ frames
    -       36.4703 -178.0000  -90.0000 54

  8 omega   40.00   98.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 58

  9 omega   38.00   91.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 53

 10 omega   40.00   98.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 58

 11 omega   87.00  178.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -90.0000 91

 12 omega   39.00  110.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -120.0000 71

 13 omega   38.00   91.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 53

 14 omega   41.00  126.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -150.0000 85

 15 omega  101.00  178.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  112.0000  -90.0000 77

 16 omega   39.00  110.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -180.0000 71

 17 omega   81.00  176.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 95

 18 omega   20.00  104.00   1.0000    3.6400
omega____ theta____ kappa____ phi______ frames
    -       36.4703   57.0000 -150.0000 84

 19 omega    2.00   29.00   1.0000    3.6400
omega____ theta____ kappa____ phi______ frames
    -       36.4703   91.0000  118.5628 27

 20 omega   18.00  106.00   1.0000    3.6400
omega____ theta____ kappa____ phi______ frames
    -       36.4703   38.0000   60.0000 88

 21 omega  -33.00   55.00   1.0000    3.6400
omega____ theta____ kappa____ phi______ frames
    -       36.4703  -38.0000 -120.0000 88

 22 omega  -31.00   53.00   1.0000    3.6400
omega____ theta____ kappa____ phi______ frames
    -       36.4703  -57.0000   60.0000 84

 23 omega   87.00  178.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   90.0000 91

 24 omega   91.00  176.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  150.0000 85

 25 omega   87.00  178.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -150.0000 91

 26 omega   91.00  176.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -30.0000 85

 27 omega   90.00  159.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   30.0000 69

 28 omega   39.00  110.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000    0.0000 71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37591
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.754
_diffrn_reflns_theta_min         4.610
_exptl_absorpt_coefficient_mu    2.700
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.669
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         7885
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0550
_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^)+(0.1029P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6972
_reflns_number_total             7885
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00213d2.cif
_cod_data_source_block           compound-1
_cod_depositor_comments
'Adding full bibliography for 7230359--7230362.cif.'
_cod_database_code               7230359
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.025
3.a Aromatic/amide H refined with riding coordinates:
 C2AA(H2AA), C5(H5), C7(H7), C13(H13), C14(H14), C18(H18), C20(H20), C22(H22),
 C28(H28), C29(H29)
;
_olex2_submission_special_instructions 'No special instructions were received'