Facile preparation, mechanochromic luminescence and excitation wavelength-dependent emission of tetra(1<i>H</i>-benzo[<i>d</i>]imidazol-2-yl)ethene Zn(II) complexes and their applications.
Liu, Su-Jia; Shi, Yong-Sheng; Wang, Rui-Ying; Xiao, Tong; Xia, Zhong-Gang; Wang, Rui; Zheng, Xiang-Jun; Dalton transactions (Cambridge, England : 2003) 54 (2025) 3619–3625; doi:10.1039/d4dt03434a

data_7717848
_publ_section_title
;
 Facile preparation, mechanochromic luminescence and excitation
 wavelength-dependent emission of
 tetra(1<i>H</i>-benzo[<i>d</i>]imidazol-2-yl)ethene Zn(II) complexes and
 their applications.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3619
_journal_page_last               3625
_journal_paper_doi               10.1039/d4dt03434a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C15 H10 Cl2 N4 Zn, H2 O'
_chemical_formula_sum            'C15 H12 Cl2 N4 O Zn'
_chemical_formula_weight         400.56
_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   mixed
_audit_creation_date             2024-05-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-07-24 deposited with the CCDC.	2025-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                91.156(5)
_cell_angle_beta                 95.778(4)
_cell_angle_gamma                107.223(6)
_cell_formula_units_Z            2
_cell_length_a                   8.8194(5)
_cell_length_b                   9.7128(7)
_cell_length_c                   9.8023(5)
_cell_measurement_reflns_used    3094
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      29.4980
_cell_measurement_theta_min      4.0720
_cell_volume                     796.84(9)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.808
_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    -15.00  27.00   1.00    2.40    --  -11.12 -99.00 150.00   42
  2  \w     64.00  99.00   1.00    2.40    --   12.61 178.00 150.00   35
  3  \w    -12.00  85.00   1.00    2.40    --   12.61  37.00   0.00   97
  4  \w     40.00  94.00   1.00    2.40    --   12.61 178.00-150.00   54
  5  \w     -3.00  93.00   1.00    2.40    --   12.61  19.00 -90.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0762073000
_diffrn_orient_matrix_UB_12      0.0004054000
_diffrn_orient_matrix_UB_13      -0.0306812000
_diffrn_orient_matrix_UB_21      0.0236296000
_diffrn_orient_matrix_UB_22      0.0763237000
_diffrn_orient_matrix_UB_23      0.0091639000
_diffrn_orient_matrix_UB_31      0.0285187000
_diffrn_orient_matrix_UB_32      0.0060192000
_diffrn_orient_matrix_UB_33      -0.0654142000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.808
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6772
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.911
_diffrn_reflns_theta_min         3.358
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.884
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33522
_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            'fluorescent intense yellow'
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3744
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0334P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2975
_reflns_number_total             3744
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03434a2.cif
_cod_data_source_block           l1-zncl-meoh
_cod_depositor_comments
'Adding full bibliography for 7717847--7717848.cif.'
_cod_original_cell_volume        796.85(9)
_cod_database_code               7717848
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHONZnCl
_diffrn_oxdiff_digest_frames
;
01670c727de54ccc0939402324c4d24de10003322e4
;
_diffrn_oxdiff_digest_hkl
;
01393d0f41182c9e9dbad02189a146348d2208
;
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1-H1A = O1-H1B
 0.85 with sigma of 0.02
 H1A-H1A_$1
 2.1 with sigma of 0.02
 H1A-H1B
 1.34 with sigma of 0.04
3.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N2(H2), C15(H15), C14(H14), C12(H12), C4(H4), C2(H2A), C13(H13),
 C3(H3A), C1(H1)
;
_shelx_res_checksum              94936
_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 3.661
_oxdiff_exptl_absorpt_empirical_full_min 0.428