Acetonitrile-induced structure fine-tuning of a trinuclear zinc complex showing multistimuli responsive luminescence
Zheng, Han-Wen; Yang, Dong-Dong; Liang, Qiong-Fang; Zheng, Xiang-Jun; New Journal of Chemistry 46 (2022) 4800–4805; doi:10.1039/D2NJ00200K

data_7061293
_publ_section_title
;
 Acetonitrile-induced structure fine-tuning of a trinuclear zinc complex
 showing multistimuli responsive luminescence
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4800
_journal_page_last               4805
_journal_paper_doi               10.1039/D2NJ00200K
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C48 H38 N4 O10 S2 Zn3'
_chemical_formula_sum            'C48 H38 N4 O10 S2 Zn3'
_chemical_formula_weight         1091.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-01-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-02 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.9280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.80540(10)
_cell_length_b                   9.76760(10)
_cell_length_c                   26.3853(3)
_cell_measurement_reflns_used    18656
_cell_measurement_temperature    99.99(17)
_cell_measurement_theta_max      75.8640
_cell_measurement_theta_min      4.4930
_cell_volume                     2269.04(4)
_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_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_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     92.00 158.00   0.50    0.57    --  104.75  30.00-139.00  132
  2  \w     93.00 148.00   0.50    0.57    --  104.75  45.00   0.00  110
  3  \w     92.00 157.00   0.50    0.57    --  104.75  15.00   0.00  130
  4  \w     44.00 118.00   0.50    0.14    --   46.95  30.00-139.00  148
  5  \w    -21.00  27.00   0.50    0.14    --  -46.95  19.00   0.00   96
  6  \w    -69.00 -44.00   0.50    0.57    -- -102.00  61.00-120.00   50
  7  \w    -65.00 -29.00   0.50    0.57    -- -102.00  61.00 -30.00   72
  8  \w   -102.00 -34.00   0.50    0.57    -- -102.00  77.00  30.00  136
  9  \w    -59.00 -30.00   0.50    0.57    -- -102.00  61.00 150.00   58
 10  \w    -67.00 -29.00   0.50    0.57    -- -102.00  61.00  60.00   76
 11  \w    -28.00  27.00   0.50    0.14    --  -46.95  30.00-139.00  110
 12  \w    -74.00 -48.00   0.50    0.14    --  -46.95 125.00-150.00   52
 13  \w   -117.00 -55.00   0.50    0.57    -- -102.00 125.00 -90.00  124
 14  \w    -45.00 -11.00   0.50    0.14    --  -46.95 125.00-150.00   68
 15  \w     54.00 101.00   0.50    0.57    --  104.75 -77.00 150.00   94
 16  \w     32.00  58.00   0.50    0.57    --  104.75 -61.00  90.00   52
 17  \w     35.00  71.00   0.50    0.57    --  104.75 -61.00  30.00   72
 18  \w     32.00  73.00   0.50    0.57    --  104.75 -61.00-120.00   82
 19  \w     35.00  67.00   0.50    0.57    --  104.75 -61.00-150.00   64
 20  \w     48.00  73.00   0.50    0.57    --  104.75 -61.00-180.00   50
 21  \w      0.00  59.00   0.50    0.14    --   46.95 -57.00   0.00  118
 22  \w    -27.00   0.00   0.50    0.14    --   46.95 -30.00  60.00   54
 23  \w     33.00 109.00   0.50    0.57    --  104.75 -94.00   0.00  152
 24  \w     67.00  93.00   0.50    0.57    --  104.75-133.00 110.83   52
 25  \w     96.00 122.00   0.50    0.57    --  104.75-133.00 110.83   52
 26  \w     32.00 112.00   0.50    0.57    --  104.75-125.00 120.00  160
 27  \w     63.00  94.00   0.50    0.57    --  104.75-125.00  60.00   62
 28  \w     58.00 101.00   0.50    0.57    --  104.75 -94.00 150.00   86
 29  \w     49.00 109.00   0.50    0.57    --  104.75-125.00 -60.00  120
 30  \w     83.00 108.00   0.50    0.57    --  104.75 -94.00 -90.00   50
 31  \w     52.00  78.00   0.50    0.57    --  104.75 -94.00 -90.00   52
 32  \w     32.00 113.00   0.50    0.57    --  104.75-125.00-180.00  162
 33  \w     15.00  92.00   0.50    0.14    --   46.95-125.00 -90.00  154
 34  \w   -162.00 -84.00   0.50    0.57    -- -102.00 -77.00 120.00  156
 35  \w   -175.00-129.00   0.50    0.57    -- -102.00 -30.00 150.00   92
 36  \w   -117.00 -89.00   0.50    0.57    -- -102.00 -30.00 150.00   56
 37  \w   -158.00 -95.00   0.50    0.57    -- -102.00 -15.00 120.00  126
 38  \w   -170.00 -91.00   0.50    0.57    -- -102.00 -30.00  60.00  158
 39  \w    -65.00 -34.00   0.50    0.14    --  -46.95 -30.00  60.00   62
 40  \w   -120.00 -86.00   0.50    0.14    --  -46.95 -30.00  60.00   68
 41  \w   -152.00-124.00   0.50    0.57    -- -102.00 -45.00 -60.00   56
 42  \w   -102.00 -77.00   0.50    0.14    --  -46.95-125.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.461
_diffrn_reflns_theta_min         3.350
_exptl_absorpt_coefficient_mu    3.251
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79627
_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    1.597
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.00036(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0421P)^2^+1.8600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4343
_reflns_number_total             4687
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00200k2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
'Adding full bibliography for 7061292--7061293.cif.'
_cod_database_code               7061293
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.854
_shelx_estimated_absorpt_t_min   0.737
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C23, C21
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
3.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C)
;
_shelx_res_checksum              16386
_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
;