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_7133537
_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                 94.8430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.9042(2)
_cell_length_b                   13.83950(10)
_cell_length_c                   16.81450(10)
_cell_measurement_reflns_used    22814
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.4870
_cell_measurement_theta_min      2.6840
_cell_volume                     7629.61(9)
_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 0.997
_diffrn_measured_fraction_theta_max 0.974
_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  0.0401
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30235
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.915
_diffrn_reflns_theta_min         3.466
_exptl_absorpt_coefficient_mu    9.914
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     yellow
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_description       block
_exptl_crystal_F_000             4176
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.174
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         7954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+34.3105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7569
_reflns_number_total             7954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03471f10.cif
_cod_data_source_block           cp3
_cod_depositor_comments
'Adding full bibliography for 7133535--7133538.cif.'
_cod_database_code               7133537
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.318
_shelx_estimated_absorpt_t_min   0.268
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Br5(0.7) Br5'(0.3) C18(0.5) H18(0.5) C17(0.5) H17(0.5) C21(0.5)
 H21(0.5) C20(0.5) H20(0.5) C17'(0.5) H17'(0.5) C18'(0.5) H18'(0.5) C20'(0.5)
 H20'(0.5) C21'(0.5) H21'(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C13(H13),
 C14(H14), C15(H15), C18(H18), C17(H17), C21(H21), C20(H20), C17'(H17'),
 C18'(H18'), C20'(H20'), C21'(H21'), C22(H22), C24(H24), C25(H25), C26(H26),
 C27(H27), C28(H28), C31(H31), C33(H33), C35(H35), C38(H38), C40(H40), C42(H42)
3.b Fitted hexagon refined as free rotating group:
 C18(C17,C16,C21,C20,C19)
;
_shelx_res_checksum              66731
_shelx_hkl_checksum              40665
_olex2_submission_special_instructions 'No special instructions were received'