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_7714219
_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 O8'
_chemical_formula_weight         537.75
_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                96.946(2)
_cell_angle_beta                 96.6190(10)
_cell_angle_gamma                111.5650(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7966(6)
_cell_length_b                   10.2903(7)
_cell_length_c                   10.4954(7)
_cell_measurement_reflns_used    2288
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.87
_cell_volume                     962.03(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17204
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.293
_diffrn_reflns_theta_min         2.270
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4732
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0255P)^2^+0.7020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0601
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4450
_reflns_number_total             4732
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03069e2.cif
_cod_data_source_block           2
_cod_database_code               7714219
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.716
_shelx_estimated_absorpt_t_max   0.716
_shelx_res_checksum              71362