Effect of iodide on the electronic and photoresponsive behaviors of 1D naphthalenediimide-based zinc coordination polymers
Zhang, Yifang; Kang, Ming; Zhang, Shimin; Gao, Bohong; Hao, Pengfei; Shen, Junju; Li, Gaopeng; Fu, Yunlong; CrystEngComm 26 (2024) 5757–5766; doi:10.1039/D4CE00882K

data_7249317
_publ_section_title
;
 Effect of iodide on the electronic and photoresponsive behaviors of 1D
 naphthalenediimide-based zinc coordination polymers
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              5757
_journal_page_last               5766
_journal_paper_doi               10.1039/D4CE00882K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C52 H32 I4 N8 O8 Zn2, C4 H9 N O'
_chemical_formula_sum            'C56 H41 I4 N9 O9 Zn2'
_chemical_formula_weight         1622.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-04-19 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.121(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.493(4)
_cell_length_b                   13.949(3)
_cell_length_c                   16.199(3)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.991
_cell_measurement_theta_min      2.212
_cell_volume                     5632.0(18)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41656
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.434
_diffrn_reflns_theta_min         2.212
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.109
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7088
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0330P)^2^+22.7890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4837
_reflns_number_total             7088
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00882k2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7249314--7249317.cif.'
_cod_original_cell_volume        5631.9(17)
_cod_database_code               7249317
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Restrained distances
 O5-C27
 1.23 with sigma of 0.02
 C30-N5
 1.459 with sigma of 0.005
 C27-C28
 1.497 with sigma of 0.005
 C29-N5
 1.459 with sigma of 0.005
 N5-C29 = N5-C30
 1.46 with sigma of 0.02
 C27-O5
 1.22 with sigma of 0.005
 C27-N5
 1.322 with sigma of 0.005
 O5-C28
 2.37 with sigma of 0.04
 O5-N5
 2.22 with sigma of 0.04
 C27-C29 = C27-C30
 2.45 with sigma of 0.04
2. Restrained planarity
 O5, C27, C28, N5, C29, C30
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
O5 \\sim C27 \\sim C28 \\sim N5 \\sim C29 \\sim C30: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O5) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C28) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C27, O5, C28, N5, C29, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Fixed Sof: O5(0.5) C27(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) N5(0.5)
 C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C21(H21A,H21B)
6.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C5(H5), C1(H1), C17(H17), C26(H26), C18(H18), C24(H24), C3(H3),
 C12(H12), C13(H13), C2(H2), C25(H25)
6.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_shelx_res_checksum              4450
_shelx_hkl_checksum              90010
_olex2_submission_special_instructions 'No special instructions were received'