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_7708608
_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         'C20 H14 N2 O S'
_chemical_formula_sum            'C20 H14 N2 O S'
_chemical_formula_weight         330.39
_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'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 120.899(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8786(5)
_cell_length_b                   14.3556(6)
_cell_length_c                   11.6830(11)
_cell_measurement_reflns_used    3762
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.0490
_cell_measurement_theta_min      4.7070
_cell_volume                     1565.57(19)
_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 0.996
_diffrn_measured_fraction_theta_max 0.954
_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  17.00   0.50    0.68    --  -46.45  19.00 -30.00   82
  2  \w    -24.00  28.00   0.50    0.68    --  -46.45  19.00   0.00  104
  3  \w    -56.00  25.00   0.50    0.68    --  -46.45  89.00-132.00  162
  4  \w    -66.00 -29.00   0.50    2.74    -- -102.00  61.00  60.00   74
  5  \w    -69.00 -29.00   0.50    2.74    -- -102.00  61.00  90.00   80
  6  \w    -68.00 -29.00   0.50    2.74    -- -102.00  61.00  30.00   78
  7  \w    -69.00 -30.00   0.50    2.74    -- -102.00  61.00 -60.00   78
  8  \w    -69.00 -43.00   0.50    2.74    -- -102.00  61.00-180.00   52
  9  \w   -127.00 -30.00   0.50    2.74    -- -102.00  89.00-132.00  194
 10  \w   -150.00-125.00   0.50    2.74    -- -102.00 -89.00 111.00   50
 11  \w   -104.00 -71.00   0.50    0.68    --  -46.45-125.00-120.00   66
 12  \w      0.00  75.00   0.50    0.68    --   46.45 -89.00 111.00  150
 13  \w     61.00  87.00   0.50    2.74    --  104.75 -89.00 111.00   52
 14  \w     34.00  73.00   0.50    2.74    --  104.75 -61.00 120.00   78
 15  \w     33.00  73.00   0.50    2.74    --  104.75 -61.00 150.00   80
 16  \w     94.00 174.00   0.50    2.74    --  104.75  30.00 150.00  160
 17  \w     44.00  73.00   0.50    2.74    --  104.75 -61.00 -60.00   58
 18  \w     37.00  63.00   0.50    2.74    --  104.75 -61.00 -90.00   52
 19  \w    137.00 176.00   0.50    2.74    --  104.75  45.00-150.00   78
 20  \w    142.00 178.00   0.50    2.74    --  104.75  30.00-180.00   72
 21  \w    124.00 173.00   0.50    2.74    --  104.75  89.00-132.00   98
 22  \w     97.00 131.00   0.50    2.74    --  104.75  45.00-150.00   68
;
_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      0.0716131000
_diffrn_orient_matrix_UB_12      -0.0954690000
_diffrn_orient_matrix_UB_13      0.0285741000
_diffrn_orient_matrix_UB_21      0.0525688000
_diffrn_orient_matrix_UB_22      0.0168256000
_diffrn_orient_matrix_UB_23      0.1508915000
_diffrn_orient_matrix_UB_31      -0.1301726000
_diffrn_orient_matrix_UB_32      -0.0459910000
_diffrn_orient_matrix_UB_33      -0.0048602000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9713
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.367
_diffrn_reflns_theta_min         4.737
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.898
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78514
_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 red'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0671
_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^)+(0.0757P)^2^+2.4019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2783
_reflns_number_total             3132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02476k2.cif
_cod_data_source_block           HL1
_cod_database_code               7708608
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N S'
_diffrn_oxdiff_digest_frames
;
01f8f5ab2457e861510022145f791b4ba0000327fe2
;
_diffrn_oxdiff_digest_hkl
;
0131858c65b90976257e37989bd283524b08fa
;
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 O1(H1)
2.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), C18(H18), C19(H19), C20(H20)
;
_shelx_res_checksum              96952
_shelx_hkl_checksum              65095
_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 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.837