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_7061292
_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         '2(C48 H38 N4 O10 S2 Zn3), 3(C2 H3 N)'
_chemical_formula_sum            'C102 H85 N11 O20 S4 Zn6'
_chemical_formula_weight         2305.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_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                 121.6950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   41.3959(5)
_cell_length_b                   10.39620(10)
_cell_length_c                   26.5419(3)
_cell_measurement_reflns_used    18251
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.8710
_cell_measurement_theta_min      3.8860
_cell_volume                     9719.0(2)
_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 0.995
_diffrn_measured_fraction_theta_max 0.947
_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    -14.00  48.00   0.50    1.02    --   46.95 -68.00  36.00  124
  2  \w     40.00  85.00   0.50    4.10    --  104.75 -68.00  36.00   90
  3  \w     48.00  73.00   0.50    4.10    --  104.75 -61.00  60.00   50
  4  \w     35.00  61.00   0.50    4.10    --  104.75 -61.00  90.00   52
  5  \w    116.00 169.00   0.50    4.10    --  104.75  45.00 120.00  106
  6  \w    118.00 178.00   0.50    4.10    --  104.75 125.00   0.00  120
  7  \w     97.00 147.00   0.50    4.10    --  104.75  45.00  90.00  100
  8  \w     86.00 175.00   0.50    4.10    --  104.75  68.00 169.00  178
  9  \w     88.00 114.00   0.50    4.10    --  104.75 125.00   0.00   52
 10  \w     52.00 119.00   0.50    1.02    --   46.95  68.00 169.00  134
 11  \w    -66.00  26.00   0.50    1.02    --  -46.95  68.00 169.00  184
 12  \w    -69.00 -40.00   0.50    4.10    -- -102.00  61.00  30.00   58
 13  \w    -56.00 -29.00   0.50    4.10    -- -102.00  61.00   0.00   54
 14  \w    -68.00 -37.00   0.50    4.10    -- -102.00  61.00 -60.00   62
 15  \w    -69.00 -44.00   0.50    4.10    -- -102.00  61.00-120.00   50
 16  \w   -109.00 -83.00   0.50    1.02    --  -46.95 -68.00  36.00   52
 17  \w    -80.00 -37.00   0.50    4.10    -- -102.00  68.00 169.00   86
 18  \w   -120.00 -39.00   0.50    1.02    --  -46.95 -19.00  60.00  162
 19  \w   -172.00-146.00   0.50    4.10    -- -102.00 -68.00  36.00   52
 20  \w   -165.00 -97.00   0.50    4.10    -- -102.00 -30.00 -90.00  136
;
_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  0.0263
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            30569
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.435
_diffrn_reflns_theta_min         3.915
_exptl_absorpt_coefficient_mu    3.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89421
_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    1.575
_exptl_crystal_description       block
_exptl_crystal_F_000             4712
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         9657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+15.6082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8783
_reflns_number_total             9657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00200k2.cif
_cod_data_source_block           complex1
_cod_depositor_comments
'Adding full bibliography for 7061292--7061293.cif.'
_cod_database_code               7061292
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H51A,H51B,H51C} of C51
 At 1.5 times of:
  {H49A,H49B,H49C} of C49, {H47A,H47B,H47C} of C47, {H45A,H45B,H45C} of C45,
  {H43A,H43B,H43C} of C43, {H41A,H41B,H41C} of C41
2. Others
 Fixed Sof: H51A(0.5) H51B(0.5) H51C(0.5)
3.a Riding coordinates:
 C51(H51A,H51B,H51C)
3.b 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), C23(H23), C24(H24), C25(H25),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40)
3.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C49(H49A,H49B,H49C)
;
_shelx_res_checksum              26321
_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
;