Quantitative Fluorescent Detection of Pyrophosphate with Quinoline-Ligated Dinuclear Zinc Complexes
Yuji Mikata; Anna Ugai; Risa Ohnishi; Hideo Konno; Inorganic Chemistry 52 (2013) 10223–10225; doi:10.1021/ic401605m

data_4336069
_publ_contact_author_email       mikata@cc.nara-wu.ac.jp
_publ_contact_author_name        'Yuji Mikata'
_publ_section_title
;
 Quantitative Fluorescent Detection of Pyrophosphate with
 Quinoline-Ligated Dinuclear Zinc Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10223
_journal_page_last               10225
_journal_paper_doi               10.1021/ic401605m
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C63 H68 Cl N6 O16.50 P2 Zn2'
_chemical_formula_sum            'C63 H68 Cl N6 O16.5 P2 Zn2'
_chemical_formula_weight         1401.42
_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
_cell_angle_alpha                85.851(4)
_cell_angle_beta                 75.692(3)
_cell_angle_gamma                87.097(5)
_cell_formula_units_Z            2
_cell_length_a                   12.2765(2)
_cell_length_b                   13.4499(4)
_cell_length_c                   19.0401(4)
_cell_measurement_reflns_used    6854
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.04
_cell_volume                     3036.61(13)
_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      173
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0218
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30365
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1454.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.990
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     1034
_refine_ls_number_reflns         13675
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0748P)^2^+3.1810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                11513
_reflns_number_total             13675
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic401605m_si_003_2.cif
_cod_data_source_block           HTQHPN-Zn(ClO4)2-Ph2PPiNa-
_cod_original_formula_sum        'C63 H68 Cl N6 O16.50 P2 Zn2'
_cod_database_code               4336069