A simple zinc(ii) complex that features multi-functional luminochromism induced by reversible ligand dissociation.
Tsukamoto, Takamasa; Aoki, Risa; Sakamoto, Ryota; Toyoda, Ryojun; Shimada, Masaki; Hattori, Yohei; Asaoka, Mizuki; Kitagawa, Yasutaka; Nishibori, Eiji; Nakano, Masayoshi; Nishihara, Hiroshi; Chemical communications (Cambridge, England) 53 (2017) 3657–3660; doi:10.1039/c6cc10190a

data_7119577
_publ_section_title
;
 A simple zinc(ii) complex that features multi-functional luminochromism
 induced by reversible ligand dissociation.
;
_journal_issue                   26
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3657
_journal_page_last               3660
_journal_paper_doi               10.1039/c6cc10190a
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C38 H34 N4 O5 Zn'
_chemical_formula_sum            'C38 H34 N4 O5 Zn'
_chemical_formula_weight         692.09
_chemical_name_systematic        Zn(DPATpy)(OAc)2
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-11-10 deposited with the CCDC.
2017-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.141(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.217(4)
_cell_length_b                   33.638(14)
_cell_length_c                   10.663(5)
_cell_measurement_reflns_used    5819
_cell_measurement_temperature    93
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.10
_cell_volume                     3254(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r3'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r3'
_computing_molecular_graphics    'CrystalStructure 4.1.1'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1351
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21605
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.104
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1440.00
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether and methanol'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.13
_refine_diff_density_min         -1.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1375P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2784
_reflns_number_gt                3232
_reflns_number_total             6347
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6cc10190a2.cif
_cod_data_source_block           151009_ZnDPATpyOAc2
_cod_depositor_comments
'Adding full bibliography for 7119577--7119579.cif.'
_cod_database_code               7119577