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_7708326
_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         'C56 H28 Cd N9 O15'
_chemical_formula_sum            'C56 H28 Cd N9 O15'
_chemical_formula_weight         1179.27
_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   geom
_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                87.319(2)
_cell_angle_beta                 84.683(2)
_cell_angle_gamma                70.671(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1715(7)
_cell_length_b                   13.7543(10)
_cell_length_c                   18.1085(13)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.37
_cell_volume                     2380.0(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.991
_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  0.0274
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43793
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_min         2.327
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       block
_exptl_crystal_F_000             1190
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         11777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+1.1296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0778
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9948
_reflns_number_total             11777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02358f2.cif
_cod_data_source_block           2
_cod_database_code               7708326
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C39(H39), C17(H17), C38(H38), C11(H11), C37(H37), C16(H16), C55(H55),
 C47(H47), C25(H25), C35(H35), C54(H54), C48(H48), C5(H5), C12(H12), C29(H29),
 C36(H36), C27(H27), C41(H41), C26(H26), C21(H21), C3(H3), C1(H1), C2(H2),
 C52(H52), C23(H23), C51(H51), C22(H22), C24(H24)
;
_shelx_res_checksum              56272
_olex2_submission_special_instructions 'No special instructions were received'