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_7230361
_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         'C71 H40 Ba4 N9 O31'
_chemical_formula_sum            'C71 H40 Ba4 N9 O31'
_chemical_formula_weight         2064.48
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-12-04
_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                 90.9341(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.4194(4)
_cell_length_b                   13.9077(2)
_cell_length_c                   33.6040(6)
_cell_measurement_reflns_used    26951
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.6840
_cell_measurement_theta_min      4.4880
_cell_volume                     10943.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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      100
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_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   -105.00 -21.00   1.00    6.11    --  -37.46 -57.00-180.00   84
  2  \w   -105.00 -11.00   1.00    6.11    --  -37.46 -77.00 -30.00   94
  3  \w     19.00 107.00   1.00    6.11    --   37.46  38.00 -30.00   88
  4  \w      1.00  76.00   1.00    6.11    --   37.46 -99.00  60.00   75
  5  \w     21.00 105.00   1.00    6.11    --   37.46  57.00  90.00   84
  6  \w      1.00  76.00   1.00    6.11    --   37.46 -99.00 -90.00   75
  7  \w    -30.00  54.00   1.00    6.11    --   37.46 -57.00  90.00   84
  8  \w     24.00  91.00   1.00    6.11    --   37.46-126.00-120.00   67
  9  \w    -32.00  56.00   1.00    6.11    --   37.46 -38.00 150.00   88
 10  \w    -32.00  56.00   1.00    6.11    --   37.46 -38.00   0.00   88
 11  \w     41.00 109.00   1.00   24.45    --  110.47 -95.00-120.00   68
 12  \w     44.00 129.00   1.00   24.45    --  110.47 -61.00 -60.00   85
 13  \w     41.00 132.00   1.00   24.45    --  110.47 -30.00 120.00   91
 14  \w     40.00 149.00   1.00   24.45    --  110.47 -15.00 -90.00  109
 15  \w     41.00 116.00   1.00   24.45    --  110.47-112.00-180.00   75
 16  \w     89.00 178.00   1.00   24.45    --  110.47  30.00 120.00   89
 17  \w     41.00 132.00   1.00   24.45    --  110.47 -30.00  30.00   91
 18  \w     44.00 129.00   1.00   24.45    --  110.47 -61.00-150.00   85
 19  \w   -105.00 -11.00   1.00    6.11    --  -37.46 -77.00-120.00   94
 20  \w   -105.00 -11.00   1.00    6.11    --  -37.46 -77.00  60.00   94
 21  \w   -105.00 -11.00   1.00    6.11    --  -37.46 -77.00-180.00   94
 22  \w   -105.00 -11.00   1.00    6.11    --  -37.46 -77.00 120.00   94
 23  \w    -32.00  56.00   1.00    6.11    --   37.46 -38.00-150.00   88
 24  \w    -30.00  54.00   1.00    6.11    --   37.46 -57.00 -60.00   84
 25  \w     21.00 105.00   1.00    6.11    --   37.46  57.00  60.00   84
 26  \w     19.00 107.00   1.00    6.11    --   37.46  38.00-150.00   88
 27  \w     72.00 130.00   1.00   24.45    --  110.47  15.00  60.00   58
 28  \w     72.00 178.00   1.00   24.45    --  110.47  15.00 -30.00  106
;
_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  0.0580
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            102162
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.964
_diffrn_reflns_theta_min         3.696
_exptl_absorpt_coefficient_mu    11.601
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.253
_exptl_crystal_description       block
_exptl_crystal_F_000             4004
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         3.271
_refine_diff_density_min         -2.306
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1041
_refine_ls_number_reflns         21513
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0981
_refine_ls_shift/su_max          2.127
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1562P)^2^+40.6871P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2966
_refine_ls_wR_factor_ref         0.3198
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11986
_reflns_number_total             21513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00213d2.cif
_cod_data_source_block           compound-3
_cod_depositor_comments
'Adding full bibliography for 7230359--7230362.cif.'
_cod_original_cell_volume        10943.8(3)
_cod_database_code               7230361
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(N6)
\\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(O17) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O25) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C41) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C62) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C68) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O31) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C14(H14), C15(H15), C19(H19), C20(H20), C24(H24),
 C26(H26), C28(H28), C33(H33), C36(H36), C38(H38), C44(H44), C45(H45), C49(H49),
  C50(H50), C54(H54), C56(H56), C58(H58), C61(H61), C63(H63), C64(H64),
 C67(H67), C69(H69)
3.b Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C70(H70A,H70B,
 H70C), C71(H71A,H71B,H71C)
;
_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
;