Triphosphate Ion-Selective Electrode Based on Zr-Porphyrin Complex.
Yagi, Yuma; Masaki, Shuhei; Iwata, Tetsuki; Nakane, Daisuke; Yasui, Takashi; Yuchi, Akio; Analytical chemistry 89 (2017) 3937–3942; doi:10.1021/acs.analchem.6b03754

data_1545920
_publ_section_title
;
 Triphosphate Ion-Selective Electrode Based on Zr-Porphyrin Complex.
;
_journal_issue                   7
_journal_name_full               'Analytical chemistry'
_journal_page_first              3937
_journal_page_last               3942
_journal_paper_doi               10.1021/acs.analchem.6b03754
_journal_volume                  89
_journal_year                    2017
_chemical_formula_moiety         'C181 H119 Cl15 N16 O22 P6 Zr4'
_chemical_formula_sum            'C181 H119 Cl15 N16 O22 P6 Zr4'
_chemical_formula_weight         3952.54
_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                87.569(6)
_cell_angle_beta                 85.646(5)
_cell_angle_gamma                71.376(5)
_cell_formula_units_Z            1
_cell_length_a                   15.402(4)
_cell_length_b                   17.812(4)
_cell_length_c                   18.047(5)
_cell_measurement_reflns_used    9526
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      1.13
_cell_volume                     4677(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, ????)'
_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 14.629
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0515
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47306
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1998.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.490
_refine_diff_density_min         -1.820
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.609
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         21174
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1012
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2925
_reflns_number_gt                14196
_reflns_number_total             21174
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ac6b03754_si_002.cif
_cod_data_source_block           ZrPPPi-2
_cod_database_code               1545920