Aggregation-induced emission enhancement and reversible mechanochromic luminescence of quinoline-based zinc(ii)-Schiff base complexes.
Qiao, Di; Wang, Jin-Yun; Zhang, Li-Yi; Dai, Feng-Rong; Chen, Zhong-Ning; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11045–11051; doi:10.1039/c9dt02177a

data_7700248
_publ_section_title
;
 Aggregation-induced emission enhancement and reversible mechanochromic
 luminescence of quinoline-based zinc(ii)-Schiff base complexes.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11045
_journal_page_last               11051
_journal_paper_doi               10.1039/c9dt02177a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C38 H34 N4 O4 Zn, 2(C F3 O3 S)'
_chemical_formula_sum            'C40 H34 F6 N4 O10 S2 Zn'
_chemical_formula_weight         974.20
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-13 deposited with the CCDC.    2019-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 130.821(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.506(3)
_cell_length_b                   10.9018(12)
_cell_length_c                   18.564(2)
_cell_measurement_reflns_used    9273
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      33.49
_cell_measurement_theta_min      2.90
_cell_volume                     4212.6(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      299.98
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1370
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            66552
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.907
_diffrn_reflns_theta_min         2.899
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.877
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         10037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1251P)^2^+0.6021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.1946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7434
_reflns_number_total             10037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02177a2.cif
_cod_data_source_block           mo_050801_0m_b
_cod_depositor_comments
'Adding full bibliography for 7700246--7700248.cif.'
_cod_database_code               7700248
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.861
_shelx_estimated_absorpt_t_min   0.813
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C1(H1), C5(H5), C2(H2), C12(H12), C9(H9), C4(H4), C10(H10), C3(H3),
 C14(H14), C13(H13)
;
_shelx_res_checksum              95795
_olex2_submission_special_instructions 'No special instructions were received'