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_7228049
_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            'C38 H45 N5 O6 Zn'
_chemical_formula_weight         733.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-14 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                101.076(2)
_cell_angle_beta                 90.190(2)
_cell_angle_gamma                96.853(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0919(5)
_cell_length_b                   11.4670(6)
_cell_length_c                   18.2129(9)
_cell_measurement_reflns_used    8765
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.26
_cell_volume                     1849.47(17)
_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      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22465
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         9066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.3040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                7101
_reflns_number_total             9066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra01135k2.cif
_cod_data_source_block           mo_20160311_haoliang_znl9cg_0m_a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7228049