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_7713592
_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         'C42 H26 Cd N4 O8'
_chemical_formula_sum            'C42 H26 Cd N4 O8'
_chemical_formula_weight         827.07
_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
_audit_creation_date             2021-04-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-05-16 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.109(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2689(9)
_cell_length_b                   8.7100(5)
_cell_length_c                   26.6400(15)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.67
_cell_volume                     3537.7(4)
_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, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            21567
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_min         2.693
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       plack
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4384
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0385P)^2^+2.9366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0816
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3908
_reflns_number_total             4384
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01662e2.cif
_cod_data_source_block           aa_CCDC2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7713592
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.960
_shelx_estimated_absorpt_t_min   0.854
_olex2_refinement_description
;
1. Restrained distances
 C21-C21_$2
 1.36 with sigma of 0.01
 C21A-C21A_$2
 1.36 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
3. Others
 Sof(C21A)=Sof(H21A)=1-FVAR(1)
 Sof(C21)=Sof(H21)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C12(H12), C13(H13), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C21A(H21A)
;
_olex2_submission_special_instructions 'No special instructions were received'