Methoxy-substituted TQEN family of fluorescent zinc sensors.
Mikata, Yuji; Wakamatsu, Motoko; Kawamura, Ayano; Yamanaka, Natsuko; Yano, Shigenobu; Odani, Akira; Morihiro, Kazuko; Tamotsu, Satoshi; Inorganic chemistry 45 (2006) 9262–9268; doi:10.1021/ic060810x

data_4350409
_publ_section_title
;
 Methoxy-substituted TQEN family of fluorescent zinc sensors.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9262
_journal_page_last               9268
_journal_paper_doi               10.1021/ic060810x
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C46 H44 Cl2 N6 O12 Zn '
_chemical_formula_sum            'C46 H44 Cl2 N6 O12 Zn'
_chemical_formula_weight         1009.17
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.628(6)
_cell_angle_beta                 88.203(7)
_cell_angle_gamma                76.681(6)
_cell_formula_units_Z            2
_cell_length_a                   12.355(3)
_cell_length_b                   13.418(3)
_cell_length_c                   13.574(3)
_cell_measurement_reflns_used    4030
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      1.5
_cell_volume                     2160.5(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9534
_diffrn_measured_fraction_theta_max 0.9398
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       omega
_diffrn_radiation_type           'Mo Kalpha'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18558
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.70
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1044.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9475
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[sigma^2^(Fo^2^)+(0.0792P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1670
_reflns_number_gt                5603
_reflns_number_total             10500
_reflns_threshold_expression     F^2^>2.0sigma(F^2^)
_cod_data_source_file            ic060810xsi20060511_101831.cif
_cod_data_source_block           '__6-MeOTQEN-ZnClO4-3'
_cod_original_cell_volume        2160.4(9)
_cod_original_formula_sum        'C46 H44 Cl2 N6 O12 Zn '
_cod_database_code               4350409