Red-shift in fluorescence emission of D–A type asymmetrical Zn(ii) complexes by extending the π–π stacking interaction
Wang, Wen-Jie; Hao, Liang; Chen, Chao-Yuan; Qiu, Qi-Ming; Wang, Ke; Song, Jian-Biao; Li, Hui; RSC Adv. 7 (2017) 20488–; doi:10.1039/C7RA01135K

data_7228050
_publ_section_title
;
 Red-shift in fluorescence emission of D--A type asymmetrical Zn(ii)
 complexes by extending the \p--\p stacking interaction
;
_journal_issue                   33
_journal_name_full               'RSC Adv.'
_journal_page_first              20488
_journal_paper_doi               10.1039/C7RA01135K
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C30 H35 N3 O5 Zn'
_chemical_formula_weight         582.98
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-15 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.402(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.447(3)
_cell_length_b                   18.503(3)
_cell_length_c                   14.697(2)
_cell_measurement_reflns_used    2340
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.18
_cell_measurement_theta_min      2.28
_cell_volume                     6014.0(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1355
_diffrn_reflns_av_sigmaI/netI    0.1456
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28970
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.8540
_exptl_absorpt_correction_T_min  0.6988
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubiod
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5315
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                2470
_reflns_number_total             5315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra01135k2.cif
_cod_data_source_block           a
_cod_original_cell_volume        6014.1(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7228050