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_7249314
_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         'C26 H16 I2 N4 O4 Zn'
_chemical_formula_sum            'C26 H16 I2 N4 O4 Zn'
_chemical_formula_weight         767.60
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-04-19 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                115.380(2)
_cell_angle_beta                 93.680(3)
_cell_angle_gamma                107.830(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1573(9)
_cell_length_b                   12.2406(11)
_cell_length_c                   12.6327(12)
_cell_measurement_reflns_used    6488
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.956
_cell_measurement_theta_min      2.331
_cell_volume                     1315.6(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (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 0.995
_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  0.0382
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21144
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_min         1.964
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.320
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+2.0797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3890
_reflns_number_total             6510
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00882k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7249314--7249317.cif.'
_cod_database_code               7249314
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C6(H6A,H6B)
1.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C18(H18), C17(H17), C26(H26), C25(H25), C4(H4), C5(H5),
 C15(H15), C2(H2), C14(H14), C1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'