The modulation effect of carboxylic acid ligands on the electron transfer photochromism of naphthalene diimide-derived coordination polymers
Li, Gao-Peng; Zhu, Huihui; Hao, Pengfei; Shen, Junju; Fu, Yunlong; Dalton Transactions  (2021) –; doi:10.1039/D1DT02358F

data_7708325
_publ_section_title
;
 The modulation effect of carboxylic acid ligands on the electron transfer
 photochromism of naphthalene diimide-derived coordination polymers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02358F
_journal_year                    2021
_chemical_formula_moiety         'C18 H11 Cd0.5 N2 O5'
_chemical_formula_sum            'C18 H11 Cd0.5 N2 O5'
_chemical_formula_weight         391.49
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-07-12 deposited with the CCDC.	2021-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                92.507(2)
_cell_angle_beta                 97.146(2)
_cell_angle_gamma                114.756(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8636(2)
_cell_length_b                   8.6510(3)
_cell_length_c                   12.3167(3)
_cell_measurement_reflns_used    8753
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.18
_cell_volume                     750.69(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5918
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.361
_diffrn_reflns_theta_max         67.361
_diffrn_reflns_theta_min         3.637
_exptl_absorpt_coefficient_mu    6.458
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       needle
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.574
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0503P)^2^+0.2207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0865
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2573
_reflns_number_total             2606
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02358f2.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C18 H11 Cd0.50 N2 O5'
_cod_database_code               7708325
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.738
_shelx_estimated_absorpt_t_min   0.511
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C15(H15), C12(H12), C1(H1), C18(H18), C3(H3), C17(H17),
 C2(H2)
;
_shelx_res_checksum              91881
_olex2_submission_special_instructions 'No special instructions were received'