Excited state intramolecular proton transfer (ESIPT) in six-coordinated zinc(ii)-quinoxaline complexes with ligand hydrogen bonds: their fluorescent properties sensitive to axial positions.
Sakai, Ken-Ichi; Takahashi, Sami; Kobayashi, Ataru; Akutagawa, Tomoyuki; Nakamura, Takayoshi; Dosen, Masaaki; Kato, Masako; Nagashima, Umpei; Dalton transactions (Cambridge, England : 2003) 39 (2010) 1989–1995; doi:10.1039/b919613g

data_7024628
_publ_section_title
;
 Excited state intramolecular proton transfer (ESIPT) in six-coordinated
 zinc(ii)-quinoxaline complexes with ligand hydrogen bonds: their
 fluorescent properties sensitive to axial positions.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1989
_journal_page_last               1995
_journal_paper_doi               10.1039/b919613g
_journal_volume                  39
_journal_year                    2010
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C28 H20 N6 O6 Zn '
_chemical_formula_sum            'C28 H20 N6 O6 Zn'
_chemical_formula_weight         601.88
_chemical_name_common            zn-hqxc-dmso
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   35.8455(18)
_cell_length_b                   10.1477(5)
_cell_length_c                   14.0206(8)
_cell_measurement_reflns_used    11690
_cell_measurement_temperature    89.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     5100.0(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      89.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12022
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2464.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.41
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 1386 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.566(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2825
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.0083
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
2136.5900 2939.4200 844.0310
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0256
_reflns_number_gt                2823
_reflns_number_total             2898
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b919613g.txt
_cod_data_source_block           '_sakaia'
_cod_original_formula_sum        'C28 H20 N6 O6 Zn '
_cod_database_code               7024628