Linear-light-controlled reverse electron transfer in a 3-D pyromelliticdiimide-based photo-/thermochromic cadmium(II) coordination polymer.
Li, Kuixiang; Qin, Jin; Hao, Pengfei; Xu, Yi; Zhang, Shimin; Shen, Junju; Fu, Yunlong; Chemical communications (Cambridge, England) 61 (2025) 11822–11825; doi:10.1039/d5cc02865e

data_7134765
_publ_section_title
;
 Linear-light-controlled reverse electron transfer in a 3-D
 pyromelliticdiimide-based photo-/thermochromic cadmium(II) coordination
 polymer.
;
_journal_issue                   63
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11822
_journal_page_last               11825
_journal_paper_doi               10.1039/d5cc02865e
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C30 H18 Cd N4 O8'
_chemical_formula_sum            'C30 H18 Cd N4 O8'
_chemical_formula_weight         674.88
_chemical_properties_physical    Heat-sensitive,Light-sensitive,Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-05-07
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2025-05-08 deposited with the CCDC.	2025-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.24(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.341(10)
_cell_length_b                   13.506(6)
_cell_length_c                   21.538(8)
_cell_measurement_reflns_used    7945
_cell_measurement_temperature    273
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.24
_cell_volume                     5059(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      273
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.952
_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  0.1146
_diffrn_reflns_av_unetI/netI     0.1019
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35329
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.492
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'almost colorless'
_exptl_crystal_density_diffrn    0.886
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_refine_diff_density_max         2.060
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         9465
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0968
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2607
_refine_ls_wR_factor_ref         0.2939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5925
_reflns_number_total             9465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02865e2.cif
_cod_data_source_block           aa
_cod_depositor_comments          'Adding full bibliography for 7134765.cif.'
_cod_database_code               7134765
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C21-C20
 1.36 with sigma of 0.02
3. Rigid bond restraints
 C14, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cd1, O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cd1 \\sim O4: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.001 within 2A
C13 \\sim C14: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
C15 \\sim C14: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O1) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(Cd1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O4A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
5. Others
 Sof(O4A)=1-FVAR(1)
 Sof(O4)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C17(H17A,H17B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C15(H15),
 C16(H16), C22(H22), C25(H25), C26(H26), C28(H28), C29(H29)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              28163
_shelx_hkl_checksum              71566
_shelx_fab_checksum              7089
_olex2_submission_special_instructions 'No special instructions were received'