The effect of conjugation degree of aromatic carboxylic acids on electronic and photo-responsive behaviors of naphthalenediimide-based coordination polymers
Kang, Ming; Gao, Bohong; Zhang, Shimin; Hao, Pengfei; Li, Gao-Peng; Shen, Junju; Fu, Yunlong; Dalton Transactions  (2023) –; doi:10.1039/D3DT01662E

data_7713591
_publ_section_title
;
 The effect of conjugation degree of aromatic carboxylic acids on
 electronic and photo-responsive behaviors of naphthalenediimide-based
 coordination polymers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01662E
_journal_year                    2023
_chemical_formula_moiety         'C65 H46 Cd2 N8 O17, C3 H7 N O'
_chemical_formula_sum            'C68 H53 Cd2 N9 O18'
_chemical_formula_weight         1508.99
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-05-31 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.182(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.305(2)
_cell_length_b                   12.4534(8)
_cell_length_c                   27.1003(17)
_cell_measurement_reflns_used    9318
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.42
_cell_volume                     12258.4(13)
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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  0.0390
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            111451
_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         28.375
_diffrn_reflns_theta_min         2.346
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       block
_exptl_crystal_F_000             6112
_refine_diff_density_max         0.529
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         15319
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0389P)^2^+18.0407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11454
_reflns_number_total             15319
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01662e2.cif
_cod_data_source_block           aa_CCDC1
_cod_database_code               7713591
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O12-H12A = O12-H12B
 0.85 with sigma of 0.02
 O6-H6A = O6-H6B
 0.85 with sigma of 0.02
 O5-H5A = O5-H5B
 0.85 with sigma of 0.02
 H5A-H5B
 1.34 with sigma of 0.04
 H12A-H12B
 1.34 with sigma of 0.04
 H6A-H6B
 1.34 with sigma of 0.04
 Cd2-H5A \\sim Cd2-H5B
 with sigma of 0.02
 Cd3-H12A \\sim Cd3-H12B
 with sigma of 0.02
 Cd2-H6A \\sim Cd2-H6B
 with sigma of 0.02
3. Others
 Fixed Sof: H6A(0.5) H6B(0.5) H12A(0.5) H12B(0.5)
4.a Riding coordinates:
 O6(H6A,H6B), O5(H5A,H5B), O12(H12A,H12B)
4.b Rotating group:
 O7(H7A,H7B)
4.c Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C20(H20A,H20B), C58(H58A,H58B)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C45(H45), C12(H12), C46(H46), C49(H49), C13(H13), C42(H42), C50(H50),
 C43(H43), C7(H7), C48(H48), C37(H37), C40(H40), C15(H15), C28(H28), C5(H5),
 C10(H10), C9(H9), C38(H38), C4(H4), C51(H51), C27(H27), C39(H39), C18(H18),
 C33(H33), C32(H32), C56(H56), C17(H17), C53(H53), C26(H26), C54(H54), C62(H62),
  C65(H65), C55(H55), C66(H66)
4.e Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C67(H67A,H67B,H67C)
;
_shelx_res_checksum              48899
_olex2_submission_special_instructions 'No special instructions were received'