Fluorescent Detection of Phosphate Ion via a Tetranuclear Zinc Complex Supported by a Tetrakisquinoline Ligand and μ<sub>4</sub>-PO<sub>4</sub> Core.
Mikata, Yuji; Ohnishi, Risa; Nishijima, Risa; Konno, Hideo; Inorganic chemistry 55 (2016) 11440–11446; doi:10.1021/acs.inorgchem.6b01967

data_4349141
_publ_section_title
;
 Fluorescent Detection of Phosphate Ion via a Tetranuclear Zinc Complex
 Supported by a Tetrakisquinoline Ligand and \m<sub>4</sub>-PO<sub>4</sub>
 Core.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11440
_journal_page_last               11446
_journal_paper_doi               10.1021/acs.inorgchem.6b01967
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C57 H60 Cl2 N10 O15 Zn2'
_chemical_formula_sum            'C57 H60 Cl2 N10 O15 Zn2'
_chemical_formula_weight         1326.82
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-01-20
_audit_creation_method           'by CrystalStructure 4.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   20.5182(4)
_cell_length_b                   28.0492(7)
_cell_length_c                   10.3766(2)
_cell_measurement_reflns_used    12843
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.07
_cell_volume                     5971.9(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            59663
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             2744.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.770
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  6111 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.491(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     776
_refine_ls_number_reflns         13632
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0524P)^2^+7.6895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                12300
_reflns_number_total             13632
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic6b01967_si_002.cif
_cod_data_source_block           Zn2
_cod_original_cell_volume        5971.9(3)
_cod_database_code               4349141