Multi-stimuli-responsive Zn(II)-Schiff base complexes adjusted by rotatable aromatic rings
Zheng, Han-Wen; Yang, Dong-Dong; Liang, Qiong-Fang; Zheng, Xiangjun; Dalton Transactions  (2021) –; doi:10.1039/D1DT02476K

data_7708607
_publ_section_title
;
 Multi-stimuli-responsive Zn(II)-Schiff base complexes adjusted by
 rotatable aromatic rings
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02476K
_journal_year                    2021
_chemical_formula_moiety         'C40 H26 N4 O2 S2 Zn'
_chemical_formula_sum            'C40 H26 N4 O2 S2 Zn'
_chemical_formula_weight         724.14
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-06-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-26 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                66.694(4)
_cell_angle_beta                 89.324(3)
_cell_angle_gamma                65.169(4)
_cell_formula_units_Z            2
_cell_length_a                   11.4929(5)
_cell_length_b                   12.7136(5)
_cell_length_c                   13.8590(4)
_cell_measurement_reflns_used    8321
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.4430
_cell_measurement_theta_min      3.4850
_cell_volume                     1658.66(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_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    -27.00  27.00   0.50    0.42    --   46.70 -19.00 -90.00  108
  2  \w     93.00 123.00   0.50    1.69    --  104.75  45.00-120.00   60
  3  \w    142.00 171.00   0.50    1.69    --  104.75  45.00-120.00   58
  4  \w    119.00 170.00   0.50    1.69    --  104.75  86.00-169.00  102
  5  \w    100.00 150.00   0.50    1.69    --  104.75  45.00-180.00  100
  6  \w     90.00 116.00   0.50    1.69    --  104.75  86.00-169.00   52
  7  \w     92.00 177.00   0.50    1.69    --  104.75  45.00 -90.00  170
  8  \w    107.00 132.00   0.50    1.69    --  104.75 -86.00  72.00   50
  9  \w     72.00 115.00   0.50    1.69    --  104.75-125.00   0.00   86
 10  \w     63.00  93.00   0.50    1.69    --  104.75 -86.00  72.00   60
 11  \w     36.00  62.00   0.50    1.69    --  104.75-125.00   0.00   52
 12  \w     32.00 114.00   0.50    1.69    --  104.75-125.00  60.00  164
 13  \w     59.00 108.00   0.50    1.69    --  104.75 -94.00-120.00   98
 14  \w     72.00 115.00   0.50    1.69    --  104.75-125.00-180.00   86
 15  \w     32.00 113.00   0.50    1.69    --  104.75-125.00-120.00  162
 16  \w     18.00  89.00   0.50    0.42    --   46.70-125.00 -90.00  142
 17  \w    -21.00  67.00   0.50    0.42    --   46.70 -86.00  72.00  176
 18  \w    -23.00  25.00   0.50    0.42    --  -46.70  19.00 120.00   96
 19  \w    -25.00  20.00   0.50    0.42    --   46.70 -19.00 150.00   90
 20  \w     79.00 122.00   0.50    1.69    --  104.75 125.00 -60.00   86
 21  \w    -10.00  25.00   0.50    0.42    --  -46.70  86.00-169.00   70
 22  \w    -44.00 -17.00   0.50    0.42    --  -46.70  86.00-169.00   54
 23  \w   -107.00 -72.00   0.50    0.42    --  -46.70-125.00-120.00   70
 24  \w   -116.00 -74.00   0.50    0.42    --  -46.70-125.00-150.00   84
 25  \w   -125.00 -89.00   0.50    1.69    -- -102.00 -94.00-180.00   72
 26  \w   -174.00-144.00   0.50    1.69    -- -102.00 -94.00-180.00   60
 27  \w   -114.00 -79.00   0.50    0.42    --  -46.70-125.00  60.00   70
 28  \w   -174.00 -90.00   0.50    1.69    -- -102.00 -30.00  90.00  168
 29  \w    -68.00 -29.00   0.50    1.69    -- -102.00  61.00  30.00   78
 30  \w    -69.00 -34.00   0.50    1.69    -- -102.00  61.00  60.00   70
 31  \w    -67.00 -42.00   0.50    1.69    -- -102.00  61.00 120.00   50
 32  \w    -96.00 -30.00   0.50    1.69    -- -102.00  77.00 120.00  132
 33  \w    -91.00 -64.00   0.50    1.69    -- -102.00 125.00 -30.00   54
 34  \w   -101.00 -41.00   0.50    1.69    -- -102.00  77.00 -60.00  120
 35  \w    -84.00 -58.00   0.50    1.69    -- -102.00  77.00 -90.00   52
 36  \w    -79.00 -54.00   0.50    1.69    -- -102.00  86.00-169.00   50
 37  \w    -95.00 -40.00   0.50    1.69    -- -102.00  77.00-180.00  110
 38  \w    -83.00 -32.00   0.50    1.69    -- -102.00 125.00 -60.00  102
 39  \w   -175.00-111.00   0.50    1.69    -- -102.00 -15.00 150.00  128
 40  \w   -148.00 -78.00   0.50    1.69    -- -102.00 -86.00  72.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1027251000
_diffrn_orient_matrix_UB_12      0.0152780000
_diffrn_orient_matrix_UB_13      0.0724437000
_diffrn_orient_matrix_UB_21      -0.0967859000
_diffrn_orient_matrix_UB_22      0.0092695000
_diffrn_orient_matrix_UB_23      -0.0825499000
_diffrn_orient_matrix_UB_31      0.0516695000
_diffrn_orient_matrix_UB_32      -0.1468451000
_diffrn_orient_matrix_UB_33      0.0557412000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20225
_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         74.390
_diffrn_reflns_theta_min         3.534
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0683P)^2^+0.9456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5850
_reflns_number_total             6587
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02476k2.cif
_cod_data_source_block           ZnL1
_cod_original_cell_volume        1658.66(13)
_cod_database_code               7708607
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N S Zn'
_diffrn_oxdiff_digest_frames
;
01f7ab16545a896137f4fea28e2d4187360003935d8
;
_diffrn_oxdiff_digest_hkl
;
010a9d52539f27b562a8646c3a7992b177e0c3
;
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C18(H18), C3(H3), C12(H12), C5(H5), C10(H10), C37(H37), C38(H38),
 C40(H40), C11(H11), C24(H24), C9(H9), C4(H4), C30(H30), C29(H29), C25(H25),
 C23(H23), C39(H39), C32(H32), C36(H36), C19(H19), C17(H17), C31(H31), C34(H34),
  C20(H20), C16(H16)
;
_shelx_res_checksum              29916
_shelx_hkl_checksum              35862
_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 1.350
_oxdiff_exptl_absorpt_empirical_full_min 0.727