(E)-4-Methyl-N-((quinolin-2-yl)ethylidene)aniline as ligand for IIB supramolecular complexes: synthesis, structure, aggregation-induced emission enhancement and application in PMMA-doped hybrid material.
Wang, Ani; Fan, Ruiqing; Dong, Yuwei; Chen, Wei; Song, Yang; Wang, Ping; Hao, Sue; Liu, Zhigang; Yang, Yulin; Dalton transactions (Cambridge, England : 2003) 46 (2016) 71–85; doi:10.1039/c6dt03853k

data_7041216
_publ_section_title
;
 (E)-4-Methyl-N-((quinolin-2-yl)ethylidene)aniline as ligand for IIB
 supramolecular complexes: synthesis, structure, aggregation-induced
 emission enhancement and application in PMMA-doped hybrid material.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              71
_journal_page_last               85
_journal_paper_doi               10.1039/c6dt03853k
_journal_volume                  46
_journal_year                    2016
_chemical_formula_sum            'C21 H20 N2 O4 Zn'
_chemical_formula_weight         429.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-05 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 131.704(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   20.6277(7)
_cell_length_b                   13.7800(4)
_cell_length_c                   27.5778(10)
_cell_measurement_reflns_used    13521
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.662
_cell_measurement_theta_min      0.603
_cell_volume                     5852.5(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21490
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         3.118
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2663
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.320
_exptl_transmission_factor_max   0.683
_exptl_transmission_factor_min   0.627
_refine_diff_density_max         1.376
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         13369
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.2147
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7478
_reflns_number_total             13369
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03853k2.cif
_cod_data_source_block           A
_cod_depositor_comments
;
Adding full bibliography for 7041213--7041218.cif.

2017-10-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C63 H60 N6 O12 Zn3'
_cod_original_formula_weight         1289.34
_cod_original_formula_units_Z            4
_cod_database_code               7041216
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.627
_shelx_estimated_absorpt_t_max   0.683
_shelx_res_checksum              81357