Electron density effect of aromatic carboxylic acids in naphthalenediimide-based coordination polymers: from thermal electron transfer and charge transfer to photoinduced electron transfer
Li, Gao-Peng; Zhang, Jing; Ren, Wan-Wan; Wang, Si-Nan; Wang, Ying-Xia; Fu, Yunlong; Wang, Yao-Yu; Dalton Transactions  (2023) –; doi:10.1039/D3DT03069E

data_7714218
_publ_section_title
;
 Electron density effect of aromatic carboxylic acids in
 naphthalenediimide-based coordination polymers: from thermal electron
 transfer and charge transfer to photoinduced electron transfer
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03069E
_journal_year                    2023
_chemical_formula_sum            'C20 H15 Cd N3 O7'
_chemical_formula_weight         521.75
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-08-28 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                98.353(2)
_cell_angle_beta                 113.1100(10)
_cell_angle_gamma                96.380(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6549(7)
_cell_length_b                   10.4770(8)
_cell_length_c                   10.7029(8)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.448
_cell_measurement_theta_min      2.592
_cell_volume                     968.24(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11105
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         3.746
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4420
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0255P)^2^+0.5658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4214
_reflns_number_total             4420
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03069e2.cif
_cod_data_source_block           1
_cod_database_code               7714218
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              78357