Naked-eye-based selective detection of pyrophosphate with Zn2+ complex in aqueous solution and electrospun nanofibers
Li, Zhanxian; Zhang, Wenying; Liu, Xingjiang; Liu, Chunxia; Yu, Mingming; Wei, Liuhe; RSC Adv.  (2015) –; doi:10.1039/C4RA16742B

data_7219759
_publ_section_title
;
 Naked-eye-based selective detection of pyrophosphate with Zn2+ complex in
 aqueous solution and electrospun nanofibers
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA16742B
_journal_year                    2015
_chemical_formula_sum            'C20 H18 Cl2 N2 O4 Zn'
_chemical_formula_weight         486.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2014-08-25 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                95.233(12)
_cell_angle_beta                 102.357(10)
_cell_angle_gamma                90.567(11)
_cell_formula_units_Z            2
_cell_length_a                   9.6068(10)
_cell_length_b                   9.8747(15)
_cell_length_c                   11.0893(14)
_cell_measurement_temperature    291(2)
_cell_volume                     1022.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7862
_diffrn_reflns_theta_full        72.50
_diffrn_reflns_theta_max         72.50
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    4.329
_exptl_absorpt_correction_T_max  0.8026
_exptl_absorpt_correction_T_min  0.3587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1324P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.2209
_reflns_number_gt                2675
_reflns_number_total             3878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra16742b2.cif
_cod_data_source_block           yumm02
_cod_database_code               7219759