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_7700247
_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_sum            'C36 H28 F6 N4 O8 S2 Zn'
_chemical_formula_weight         888.11
_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'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-05-13 deposited with the CCDC.    2019-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.568(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4502(17)
_cell_length_b                   10.4993(7)
_cell_length_c                   18.7583(14)
_cell_measurement_reflns_used    9118
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.70
_cell_volume                     3842.1(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1144
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48355
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.278
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       Block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6760
_refine_ls_number_restraints     502
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1016P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4939
_reflns_number_total             6760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02177a2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700246--7700248.cif.
;
_cod_database_code               7700247
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.936
_shelx_res_checksum              45842