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_7708609
_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         724.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-04-11
_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                90
_cell_angle_beta                 108.139(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1878(3)
_cell_length_b                   15.1875(3)
_cell_length_c                   16.8527(4)
_cell_measurement_reflns_used    16572
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2390
_cell_measurement_theta_min      3.4960
_cell_volume                     3207.68(13)
_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  'olex2.refine (Bourhis et al., 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 0.9754
_diffrn_measured_fraction_theta_max 0.9754
_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    -24.00  24.00   0.50    0.15    --  -46.95  19.00 -90.00   96
  2  \w    -57.00 -31.00   0.50    0.58    -- -102.00  61.00-120.00   52
  3  \w    -69.00 -31.00   0.50    0.58    -- -102.00  61.00 -60.00   76
  4  \w    -66.00 -40.00   0.50    0.58    -- -102.00  61.00 -30.00   52
  5  \w    -67.00 -29.00   0.50    0.58    -- -102.00  61.00   0.00   76
  6  \w    -68.00 -29.00   0.50    0.58    -- -102.00  61.00  60.00   78
  7  \w    -75.00 -17.00   0.50    0.15    --  -46.95  99.00 146.00  116
  8  \w    -19.00  80.00   0.50    0.15    --   46.95 -99.00  40.00  198
  9  \w     46.00 104.00   0.50    0.58    --  104.75 -99.00  40.00  116
 10  \w     35.00  70.00   0.50    0.58    --  104.75 -61.00  30.00   70
 11  \w     46.00  72.00   0.50    0.58    --  104.75 -61.00  60.00   52
 12  \w     37.00  63.00   0.50    0.58    --  104.75 -61.00  90.00   52
 13  \w     39.00  82.00   0.50    0.58    --  104.75 -94.00-120.00   86
 14  \w     32.00  66.00   0.50    0.58    --  104.75 -61.00-180.00   68
 15  \w      0.00  25.00   0.50    0.15    --  -46.95  99.00 146.00   50
 16  \w   -109.00 -51.00   0.50    0.58    -- -102.00  99.00 146.00  116
 17  \w   -103.00 -47.00   0.50    0.58    -- -102.00  77.00 120.00  112
 18  \w   -148.00 -90.00   0.50    0.58    -- -102.00 -45.00  90.00  116
 19  \w   -118.00 -76.00   0.50    0.15    --  -46.95-125.00 120.00   84
 20  \w   -118.00 -92.00   0.50    0.15    --  -46.95-125.00  60.00   52
 21  \w   -153.00 -88.00   0.50    0.58    -- -102.00 -99.00  40.00  130
 22  \w   -173.00-111.00   0.50    0.58    -- -102.00 -30.00-120.00  124
 23  \w   -102.00 -72.00   0.50    0.15    --  -46.95-125.00-180.00   60
 24  \w    -81.00 -30.00   0.50    0.58    -- -102.00  77.00-150.00  102
 25  \w    109.00 134.00   0.50    0.58    --  104.75  99.00 146.00   50
;
_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      0.0586238000
_diffrn_orient_matrix_UB_12      0.0056343000
_diffrn_orient_matrix_UB_13      -0.0658761000
_diffrn_orient_matrix_UB_21      -0.0320585000
_diffrn_orient_matrix_UB_22      -0.0957747000
_diffrn_orient_matrix_UB_23      -0.0263823000
_diffrn_orient_matrix_UB_31      -0.1031578000
_diffrn_orient_matrix_UB_32      0.0329781000
_diffrn_orient_matrix_UB_33      -0.0649633000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23215
_diffrn_reflns_theta_full        74.4582
_diffrn_reflns_theta_max         74.46
_diffrn_reflns_theta_min         3.53
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83354
_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 orange'
_exptl_crystal_density_diffrn    1.4995
_exptl_crystal_description       block
_exptl_crystal_F_000             1488.2158
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.6989
_refine_diff_density_min         -0.6447
_refine_diff_density_rms         0.0871
_refine_ls_d_res_high            0.8002
_refine_ls_d_res_low             12.5324
_refine_ls_goodness_of_fit_ref   1.0264
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0264
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+3.5624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1086
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                5797
_reflns_number_total             6393
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1dt02476k2.cif
_cod_data_source_block           ZnL1a
_cod_database_code               7708609
_chemical_oxdiff_formula         'C H O N S Zn'
_diffrn_oxdiff_digest_frames
;
01070db9827fde7cf636a97a343fc0bb4a0007521b8
;
_diffrn_oxdiff_digest_hkl
;
019196d8897a0ab875c69f2a468540a10e05d8
;
_reflns_odcompleteness_completeness 99.90
_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:
 C34(H34), C23(H23), C20(H20), C25(H25), C12(H12), C14(H14), C32(H32),
 C36(H36), C24(H24), C18(H18), C29(H29), C40(H40), C30(H30), C9(H9), C3(H3),
 C5(H5), C17(H17), C16(H16), C4(H4), C19(H19), C39(H39), C11(H11), C31(H31),
 C37(H37), C10(H10), C38(H38)
;
_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 1.259
_oxdiff_exptl_absorpt_empirical_full_min 0.832