Methoxy-substituted isoTQEN family for enhanced fluorescence response toward zinc ion.
Mikata, Yuji; Yamashita, Azusa; Kawata, Keiko; Konno, Hideo; Itami, Saori; Yasuda, Keiko; Tamotsu, Satoshi; Dalton transactions (Cambridge, England : 2003) 40 (2011) 4059–4066; doi:10.1039/c0dt01617a

data_7015459
_publ_section_title
;
 Methoxy-substituted isoTQEN family for enhanced fluorescence response
 toward zinc ion.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4059
_journal_page_last               4066
_journal_paper_doi               10.1039/c0dt01617a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C46 H44 N6 O4 Zn, 2(Cl O4), 3(C H Cl3)'
_chemical_formula_sum            'C49 H47 Cl11 N6 O12 Zn'
_chemical_formula_weight         1367.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                67.746(7)
_cell_angle_beta                 89.809(10)
_cell_angle_gamma                82.927(9)
_cell_formula_units_Z            2
_cell_length_a                   11.126(3)
_cell_length_b                   14.949(4)
_cell_length_c                   18.944(5)
_cell_measurement_reflns_used    7173
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2890.7(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22795
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.8408
_exptl_absorpt_correction_T_min  0.7540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         12660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.200
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[?^2^(Fo^2^)+(0.0545P)^2^+1.0129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                10294
_reflns_number_total             12660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01617a.txt
_cod_data_source_block           '__7MeO1isoTQEN-Zn(ClO4)2-C'
_cod_original_cell_volume        2890.5(14)
_cod_database_code               7015459