Photomechanical responses of coordination polymers regulated by precise organization of the photoactive centers.
Wu, Jia-Wei; Qin, Zhen; Dong, Qing-Shu; Young, David James; Hu, Fei-Long; Mi, Yan; Chemical communications (Cambridge, England) 60 (2024) 9978–9981; doi:10.1039/d4cc03471f

data_7133536
_publ_section_title
;
 Photomechanical responses of coordination polymers regulated by precise
 organization of the photoactive centers.
;
_journal_issue                   73
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9978
_journal_page_last               9981
_journal_paper_doi               10.1039/d4cc03471f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C42 H27 Br4 Cd F N2 O4'
_chemical_formula_sum            'C42 H27 Br4 Cd F N2 O4'
_chemical_formula_weight         1074.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-06-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-15 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.614(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.7904(7)
_cell_length_b                   13.9507(3)
_cell_length_c                   17.6164(4)
_cell_measurement_reflns_used    10244
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.2200
_cell_measurement_theta_min      3.4400
_cell_volume                     7760.8(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_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  0.0684
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26895
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.228
_diffrn_reflns_theta_min         3.463
_exptl_absorpt_coefficient_mu    9.747
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_description       block
_exptl_crystal_F_000             4176
_refine_diff_density_max         1.610
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         7054
_refine_ls_number_restraints     278
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.1154
_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^)+(0.1420P)^2^+67.6300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3066
_refine_ls_wR_factor_ref         0.3257
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5550
_reflns_number_total             7054
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03471f10.cif
_cod_data_source_block           CP3-1
_cod_depositor_comments
'Adding full bibliography for 7133535--7133538.cif.'
_cod_database_code               7133536
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Restrained distances
 C39-C38
 1.55 with sigma of 0.02
 C21-C17
 1.5 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C21 \\sim C22 \\sim F1 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim
C51 \\sim C39 \\sim C40 \\sim C44 \\sim C41 \\sim C43 \\sim C42 \\sim C23 \\sim
C38 \\sim F9: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
3. Others
 Sof(C39)=Sof(C40)=Sof(H40)=Sof(C44)=Sof(H44)=Sof(C41)=Sof(C43)=Sof(H43)=
 Sof(C42)=Sof(H42)=Sof(C23)=Sof(H23)=Sof(C38)=Sof(H38)=Sof(F9)=1-FVAR(1)
 Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(F1)=Sof(C46)=Sof(C47)=Sof(H47)=
 Sof(C48)=Sof(H48)=Sof(C49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=FVAR(1)
 Fixed Sof: C6(0.6) H6(0.6) C9(0.6) H9(0.6) C6'(0.4) H6'(0.4) C9'(0.4)
 H9'(0.4) C7(0.6) H7(0.6) C8(0.6) H8(0.6) C7'(0.4) H7'(0.4) C8'(0.4) H8'(0.4)
4.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C7(H7), C8(H8)
4.b Aromatic/amide H refined with riding coordinates:
 C6'(H6'), C9'(H9'), C1(H1), C2(H2), C4(H4), C5(H5), C7'(H7'), C8'(H8'),
 C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C18(H18), C20(H20), C21(H21),
  C22(H22), C26(H26), C28(H28), C30(H30), C33(H33), C35(H35), C37(H37),
 C47(H47), C48(H48), C50(H50), C51(H51), C40(H40), C44(H44), C43(H43), C42(H42),
  C23(H23), C38(H38)
4.c Fitted hexagon refined as free rotating group:
 C46(C47,C48,C49,C50,C51), C39(C40,C44,C41,C43,C42)
;
_shelx_res_checksum              1482
_shelx_hkl_checksum              87316
_olex2_submission_special_instructions 'No special instructions were received'