Multi-stimuli responsive behavior of two Zn(ii) complexes based on a Schiff base with high contrast
Xia, Zhong-Gang; Shi, Yong-Sheng; Xiao, Tong; Zheng, Xiang-Jun; CrystEngComm 26 (2024) 1015–1021; doi:10.1039/D3CE01214J

data_7248027
_publ_section_title
;
 Multi-stimuli responsive behavior of two Zn(ii) complexes based on a
 Schiff base with high contrast
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1015
_journal_page_last               1021
_journal_paper_doi               10.1039/D3CE01214J
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C24 H19 I2 N3 O Zn, C H4 O'
_chemical_formula_sum            'C25 H23 I2 N3 O2 Zn'
_chemical_formula_weight         716.63
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-03-22 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                92.374(3)
_cell_angle_beta                 99.647(2)
_cell_angle_gamma                96.671(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5135(2)
_cell_length_b                   12.1526(6)
_cell_length_c                   14.5092(4)
_cell_measurement_reflns_used    6048
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.2080
_cell_measurement_theta_min      3.5990
_cell_volume                     1294.73(8)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.819
_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    -38.00  21.00   1.00    2.76    --  -10.97 -77.00 -90.00   59
  2  \w    -57.00 -29.00   1.00    2.76    --   12.53 -37.00 150.00   28
  3  \w    -45.00   3.00   1.00    2.76    --   12.53 -37.00 -90.00   48
  4  \w     39.00  64.00   1.00    2.76    --   12.53 178.00 -30.00   25
  5  \w    -42.00  45.00   1.00    2.76    --   12.53 -77.00  60.00   87
  6  \w    -14.00  86.00   1.00    2.76    --   12.53  57.00-150.00  100
;
_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      -0.0000684000
_diffrn_orient_matrix_UB_12      -0.0286539000
_diffrn_orient_matrix_UB_13      -0.0436036000
_diffrn_orient_matrix_UB_21      0.0210629000
_diffrn_orient_matrix_UB_22      -0.0480803000
_diffrn_orient_matrix_UB_23      0.0235501000
_diffrn_orient_matrix_UB_31      -0.0941875000
_diffrn_orient_matrix_UB_32      -0.0182711000
_diffrn_orient_matrix_UB_33      -0.0035454000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.819
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11899
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.852
_diffrn_reflns_theta_min         3.331
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.359
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82665
_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 red'
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         6107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0222P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0748
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5234
_reflns_number_total             6107
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01214j2.cif
_cod_data_source_block           20230310x
_cod_depositor_comments
'Adding full bibliography for 7248027--7248028.cif.'
_cod_database_code               7248027
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N Zn I'
_reflns_odcompleteness_completeness 99.77
_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 C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N007(H007), C009(H009), C00A(H00A), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W),
 C00X(H00X)
2.b Idealised Me refined as rotating group:
 C00V(H00B,H00C,H00D)
2.c Idealised tetrahedral OH refined as rotating group:
 O006(H006)
;
_shelx_res_checksum              46682
_olex2_date_sample_data_collection 2023-03-10
_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 1.252
_oxdiff_exptl_absorpt_empirical_full_min 0.820