Synthesis of a quinone-functionalized macrocyclic ligand and the intense fluorescence of its zinc complex.
Ruf, Michael; Durfee, William S; Pierpont, Cortlandt G; Chemical communications (Cambridge, England)  (2004) 1022–1023; doi:10.1039/b401334d

data_7102596
_publ_section_title
;
 Synthesis of a quinone-functionalized macrocyclic ligand and the
 intense fluorescence of its zinc complex.
;
_journal_issue                   8
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1022
_journal_page_last               1023
_journal_paper_doi               10.1039/b401334d
_journal_year                    2004
_chemical_compound_source        Sublimation
_chemical_formula_sum            'C26 H16 N8 O4'
_chemical_formula_weight         504.47
_chemical_name_common            H2hp(OH)4
_chemical_name_systematic
;
1,4,14,17-Tetrahydroxohemiporphyrazine
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                92.712(2)
_cell_angle_beta                 98.5960(10)
_cell_angle_gamma                91.648(2)
_cell_formula_units_Z            1
_cell_length_a                   4.6912(3)
_cell_length_b                   9.1062(5)
_cell_length_c                   12.4096(6)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      0
_cell_volume                     523.24(5)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         ' sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5756
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       Rod
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.133
_refine_ls_goodness_of_fit_obs   1.188
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.215
_refine_ls_restrained_S_obs      1.188
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_obs          0.0545
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+0.3335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1334
_refine_ls_wR_factor_obs         0.1066
_reflns_number_observed          1647
_reflns_number_total             2378
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b401334d.txt
_cod_data_source_block           compound_1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102596