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_7133535
_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         'C38 H23 Br4 Cd F N2 O4'
_chemical_formula_sum            'C44 H37 Br4 Cd F N4 O6'
_chemical_formula_weight         1168.81
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.8988(5)
_cell_length_b                   21.9666(6)
_cell_length_c                   27.6464(13)
_cell_measurement_reflns_used    6862
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      73.3350
_cell_measurement_theta_min      3.1630
_cell_volume                     8440.7(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -79.00  -3.00   1.00    1.50    --  -40.73 125.00-180.00   76
  2  \w   -114.00 -69.00   1.00    1.50    --  -40.73 -38.00  90.00   45
  3  \w   -113.00 -50.00   1.00    1.50    --  -40.73 -57.00 150.00   63
  4  \w    107.00 175.00   1.00    3.00    --  107.58 125.00 -90.00   68
  5  \w    146.00 175.00   1.00    3.00    --  107.58 125.00 -30.00   29
  6  \w    113.00 139.00   1.00    3.00    --  107.58 101.00-158.00   26
  7  \w    102.00 127.00   1.00    3.00    --  107.58 125.00 -30.00   25
  8  \w     36.00 133.00   1.00    3.00    --  107.58 -45.00 -90.00   97
  9  \w     41.00 103.00   1.00    3.00    --  107.58 -61.00  30.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            23314
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.769
_diffrn_reflns_theta_min         3.197
_exptl_absorpt_coefficient_mu    9.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_description       needle
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.320
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.000083(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         8512
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0601
_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^)+(0.0795P)^2^+33.1966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6812
_reflns_number_total             8512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03471f10.cif
_cod_data_source_block           cp1
_cod_depositor_comments
'Adding full bibliography for 7133535--7133538.cif.'
_cod_database_code               7133535
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.531
_shelx_estimated_absorpt_t_min   0.325
_olex2_refinement_description
;
1. Restrained distances
 C24-C23
 1.25 with sigma of 0.01
 C25-C24
 1.25 with sigma of 0.01
 Br5-C25 \\sim C41-C25
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C27 \\sim C1B: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
C45 \\sim C46: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
C23 \\sim C24 \\sim C25 \\sim C26: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C41) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C1B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Br5) = Uanis(C41)
3. Others
 Sof(Br4)=1-FVAR(1)
 Sof(Br5)=FVAR(1)
 Fixed Sof: H39(0.5) C29(0.5) C1B(0.5) H1B(0.5) C1A(0.5) H1A(0.5) C26(0.5)
 C27(0.5) H27(0.5) C28(0.5) H28(0.5) C24(0.5) H24(0.5) C25(0.5) H25(0.5)
 C41(0.5) C46(0.5) H46(0.5) C44(0.5) H44(0.5) C43(0.5) C45(0.5) H45(0.5)
 C42(0.5) H42(0.5) C40(0.5) H40(0.5) F1(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C16(H16), C18(H18), C37(H37), C10(H10), C22(H22), C19(H19),
 C35(H35), C15(H15), C31(H31), C34(H34), C7(H7), C14(H14), C33(H33), C39(H39),
 C12(H12), C30(H30), C3(H3), C1B(H1B), C1A(H1A), C27(H27), C28(H28), C5(H5),
 C24(H24), C25(H25), C46(H46), C44(H44), C45(H45), C42(H42), C40(H40)
4.b Fitted hexagon refined as free rotating group:
 C29(C1B,C1A,C26,C27,C28), C41(C46,C44,C43,C45,C42)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 620 electrons were 
found in a volume of 1710\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
4[C3H7NO] per formula unit 
which account for 640 electrons 
per unit cell.
;
_shelx_res_checksum              79215
_shelx_hkl_checksum              78368
_shelx_fab_checksum              75053
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;