[2 + 2] cycloaddition and its photomechanical effects on 1D coordination polymers with reversible amide bonds and coordination site regulation.
Wang, Lei; Qiao, Si-Bo; Chen, Yan-Ting; Ma, Xun; Wei, Wei-Ming; Zhang, Jun; Du, Lin; Zhao, Qi-Hua; Chemical science 15 (2024) 3971–3979; doi:10.1039/d3sc06098e

data_1570933
_publ_section_title
;
 [2 + 2] cycloaddition and its photomechanical effects on 1D coordination
 polymers with reversible amide bonds and coordination site regulation.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              3971
_journal_page_last               3979
_journal_paper_doi               10.1039/d3sc06098e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C33 H26 Cd N4 O7 S2, 1.25(H2 O)'
_chemical_formula_sum            'C35 H27.5 Cd N2 O8.25 S2'
_chemical_formula_weight         784.61
_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             2023-09-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-09-20 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                93.035(5)
_cell_angle_beta                 95.697(6)
_cell_angle_gamma                106.480(5)
_cell_formula_units_Z            2
_cell_length_a                   10.5185(18)
_cell_length_b                   10.7250(18)
_cell_length_c                   14.858(3)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.267
_cell_measurement_theta_min      2.318
_cell_volume                     1593.6(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39230
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.475
_diffrn_reflns_theta_min         1.987
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1049 before and 0.0680 after correction.
The Ratio of minimum to maximum transmission is 0.8553.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       block
_exptl_crystal_F_000             795
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.523
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         7941
_refine_ls_number_restraints     542
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.271
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+6.7886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6528
_reflns_number_total             7941
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06098e6.cif
_cod_data_source_block           mo_w230615b_0m
_cod_depositor_comments
'Adding full bibliography for 1570931--1570933.cif.'
_cod_original_formula_sum        'C35 H27.50 Cd N2 O8.25 S2'
_cod_database_code               1570933
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C25A-C24A \\sim C25-C24
 with sigma of 0.02
 C26-C23A \\sim C26-C23
 with sigma of 0.02
 S1-C19 \\sim S1A-C19A
 with sigma of 0.02
 C20-C22 \\sim C20A-C22A
 with sigma of 0.04
 S1-C21 \\sim S1A-C21A
 with sigma of 0.04
 S1-C22 \\sim S1A-C22A
 with sigma of 0.02
 S1-C18 \\sim S1A-C18
 with sigma of 0.04
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C20-C18 \\sim C20A-C18
 with sigma of 0.04
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C19-C22 \\sim C19A-C22A
 with sigma of 0.04
 C19-C18 \\sim C19A-C18
 with sigma of 0.02
 C20-C19 \\sim C20A-C19A
 with sigma of 0.02
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 S1-C20 \\sim S1A-C20A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
S2 \\sim C23 \\sim H23 \\sim C25 \\sim H25 \\sim C24 \\sim H24 \\sim S2A \\sim
C23A \\sim C25A \\sim H25A \\sim C24A \\sim H24A \\sim C26 \\sim H23A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S1 \\sim C20 \\sim C19 \\sim C22 \\sim C21 \\sim S1A \\sim C20A \\sim C19A
\\sim C22A \\sim C21A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(S1) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(S1A) \\sim Ueq, Uanis(C20A) \\sim Ueq,
Uanis(C19A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 S2, C23, C26, C25, C24, S2A, C23A, C25A, C24A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 S1, C20, C19, C22, C21, S1A, C20A, C19A, C22A, C21A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(S2A)=Sof(C23A)=Sof(H23A)=Sof(C25A)=Sof(H25A)=Sof(C24A)=Sof(H24A)=1-FVAR(1)
 Sof(S2)=Sof(C23)=Sof(H23)=Sof(C25)=Sof(H25)=Sof(C24)=Sof(H24)=FVAR(1)
 Sof(H18A)=Sof(S1A)=Sof(C20A)=Sof(H20A)=Sof(C19A)=Sof(C22A)=Sof(H22A)=
 Sof(C21A)=Sof(H21A)=1-FVAR(2)
 Sof(S1)=Sof(C20)=Sof(H20)=Sof(C19)=Sof(H18)=Sof(C22)=Sof(H22)=Sof(C21)=
 Sof(H21)=FVAR(2)
 Fixed Sof: O8(0.75) H8A(0.75) H8B(0.75) O9(0.5) H9A(0.5) H9B(0.5)
6.a Riding coordinates:
 O8(H8A,H8B), O9(H9A,H9B)
6.b Ternary CH refined with riding coordinates:
 C27(H27), C18(H18), C18(H18A), C17(H17), C28(H28)
6.c Aromatic/amide H refined with riding coordinates:
 C23(H23), N3(H3), N4(H4), C20(H20), C6(H6), C4(H4A), C2(H2), C35(H35),
 C34(H34), C13(H13), C12(H12), C10(H10), C33(H33), C32(H32), C11(H11), C22(H22),
  C21(H21), C25(H25), C24(H24), C23A(H23A), C25A(H25A), C24A(H24A), C20A(H20A),
 C22A(H22A), C21A(H21A)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_shelx_res_checksum              29313
_olex2_submission_special_instructions 'No special instructions were received'