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_7133538
_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 H20 Br3.793 Cd F N2 O4, 0.208(Br)'
_chemical_formula_sum            'C44 H34 Br4 Cd F N4 O6'
_chemical_formula_weight         1165.79
_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                   14.0326(3)
_cell_length_b                   22.0287(5)
_cell_length_c                   27.5640(8)
_cell_measurement_reflns_used    6324
_cell_measurement_temperature    220.00(10)
_cell_measurement_theta_max      73.3750
_cell_measurement_theta_min      3.1250
_cell_volume                     8520.6(4)
_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      220.00(10)
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_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     37.00  64.00   1.00    1.50    --   40.73 -38.00  60.00   27
  2  \w     25.00  95.00   1.00    1.50    --   40.73-125.00 -30.00   70
  3  \w    -24.00  12.00   1.00    1.50    --   40.73 -38.00  60.00   36
  4  \w     79.00 150.00   1.00    4.00    --  107.58  61.00 150.00   71
  5  \w    126.00 156.00   1.00    4.00    --  107.58 125.00   0.00   30
  6  \w     81.00 177.00   1.00    4.00    --  107.58  61.00-120.00   96
  7  \w     83.00 157.00   1.00    4.00    --  107.58  45.00-150.00   74
  8  \w    -51.00  -7.00   1.00    1.50    --  -40.73 125.00 -30.00   44
  9  \w    -95.00 -67.00   1.00    1.50    --  -40.73 125.00 -30.00   28
;
_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  0.0479
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22184
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.931
_diffrn_reflns_theta_min         3.207
_exptl_absorpt_coefficient_mu    8.985
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20911
_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    1.818
_exptl_crystal_description       prism
_exptl_crystal_F_000             4568
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.562
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8577
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0635
_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^)+(0.0943P)^2^+18.3035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6045
_reflns_number_total             8577
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03471f10.cif
_cod_data_source_block           cp2
_cod_depositor_comments
'Adding full bibliography for 7133535--7133538.cif.'
_cod_database_code               7133538
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.499
_shelx_estimated_absorpt_t_min   0.366
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Br6-C88 \\sim Br2A-C88
 with sigma of 0.02
 C13-C11 \\sim C8-C11 \\sim C8-C10
 with sigma of 0.02
 C86-Br1 \\sim C86-Br1A
 with sigma of 0.02
 Br3A-C26 \\sim Br3-C26
 with sigma of 0.02
 Br3-C26 \\sim Br3A-C26
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C10 \\sim C8 \\sim C11 \\sim C13: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
Uanis(F5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C10) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(F5) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms
of 0.1
Uanis(Br2A) = Uanis(Br6)
Uanis(Br1A) = Uanis(Br1)
Uanis(Br3A) = Uanis(Br3)
4. Others
 Sof(Br1A)=1-FVAR(1)
 Sof(Br1)=FVAR(1)
 Sof(Br2A)=1-FVAR(2)
 Sof(Br6)=FVAR(2)
 Sof(Br3A)=1-FVAR(3)
 Sof(Br3)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C56(H56), C57(H57), C59(H59), C60(H60), C63(H63), C65(H65), C68(H68),
 C69(H69), C70(H70), C71(H71), C72(H72), C76(H76), C78(H78), C79(H79), C85(H85),
  C87(H87), C91(H91), C93(H93), C54(H54), C8(H8), C35(H35)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 600 electrons were 
found in a volume of 1838\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
[+ solvents]0.432[C3H7NO] per Asymmetric Unit 
which account for 640 electrons 
per unit cell.
;
_shelx_res_checksum              83272
_shelx_hkl_checksum              84096
_shelx_fab_checksum              3118
_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
;