Multistimuli-responsive Materials Based on Zinc(II) Complex with High-contrast and Multicolor Switching
Zheng, Han-Wen; Yang, Dong-Dong; Shi, Yong-Sheng; Xiao, Tong; Zheng, Xiangjun; Dalton Transactions  (2022) –; doi:10.1039/D2DT02435G

data_7711239
_publ_section_title
;
 Multistimuli-responsive Materials Based on Zinc(II) Complex with
 High-contrast and Multicolor Switching
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02435G
_journal_year                    2022
_chemical_formula_moiety         'C84 H60 N4 O6 S2 Zn2, C2 H6 O'
_chemical_formula_sum            'C86 H66 N4 O7 S2 Zn2'
_chemical_formula_weight         1462.28
_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   geom
_audit_creation_date             2022-05-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-07-19 deposited with the CCDC.	2022-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                108.594(2)
_cell_angle_beta                 93.475(3)
_cell_angle_gamma                94.909(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9256(3)
_cell_length_b                   19.1901(4)
_cell_length_c                   22.0658(7)
_cell_measurement_reflns_used    13353
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.9640
_cell_measurement_theta_min      4.6320
_cell_volume                     3553.58(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.971
_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    -68.00  33.00   1.00    3.13    --  -41.49  77.00-180.00  101
  2  \w    -13.00  15.00   1.00    3.13    --  -41.49  57.00 -30.00   28
  3  \w    -67.00 -40.00   1.00    3.13    --  -41.49  57.00 -30.00   27
  4  \w    -69.00  31.00   1.00    3.13    --  -41.49  57.00  90.00  100
  5  \w     65.00  92.00   1.00    3.13    --   41.49  37.00-120.00   27
  6  \w     13.00 108.00   1.00    3.13    --   41.49  77.00 -60.00   95
  7  \w     38.00 117.00   1.00   12.52    --  104.69-125.00 -30.00   79
  8  \w     33.00  59.00   1.00   12.52    --  104.69 -61.00 150.00   26
  9  \w     52.00 137.00   1.00   12.52    --  104.69 -77.00 -60.00   85
 10  \w     57.00  83.00   1.00   12.52    --  104.69 -94.00-120.00   26
 11  \w     33.00 130.00   1.00   12.52    --  104.69 -45.00  30.00   97
 12  \w     45.00 118.00   1.00   12.52    --  104.69 -45.00 -60.00   73
 13  \w     77.00 102.00   1.00   12.52    --  104.69 -94.00  30.00   25
 14  \w     80.00 109.00   1.00   12.52    --  104.69 -94.00  60.00   29
 15  \w     35.00 116.00   1.00   12.52    --  104.69 -45.00 150.00   81
 16  \w    106.00 178.00   1.00   12.52    --  104.69  77.00  90.00   72
 17  \w     61.00 105.00   1.00   12.52    --  104.69 -94.00 150.00   44
 18  \w     17.00 170.00   1.00   12.52    --  104.69   0.00  90.00  153
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1703067000
_diffrn_orient_matrix_UB_12      -0.0003494000
_diffrn_orient_matrix_UB_13      0.0079907000
_diffrn_orient_matrix_UB_21      0.0340869000
_diffrn_orient_matrix_UB_22      0.0215550000
_diffrn_orient_matrix_UB_23      0.0733227000
_diffrn_orient_matrix_UB_31      0.0103084000
_diffrn_orient_matrix_UB_32      0.0824543000
_diffrn_orient_matrix_UB_33      0.0057836000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24940
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.130
_diffrn_reflns_theta_min         3.724
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.864
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       block
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         13557
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0583
_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^)+(0.0769P)^2^+4.0244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1604
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11548
_reflns_number_total             13557
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02435g2.cif
_cod_data_source_block           1
_cod_database_code               7711239
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N O Zn'
_shelx_estimated_absorpt_t_max   0.836
_shelx_estimated_absorpt_t_min   0.836
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 C37, C38
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C37 \\sim C38: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
4.a Secondary CH2 refined with riding coordinates:
 C86(H86A,H86B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36),
 C37(H37), C38(H38), C39(H39), C40(H40), C43(H43), C44(H44), C45(H45), C49(H49),
  C50(H50), C51(H51), C52(H52), C54(H54), C56(H56), C57(H57), C59(H59),
 C60(H60), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C70(H70), C71(H71),
  C72(H72), C73(H73), C74(H74), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80)
4.c Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C)
4.d Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_shelx_res_checksum              49241
_shelx_hkl_checksum              55958
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.944
_oxdiff_exptl_absorpt_empirical_full_min 0.321