An Azophenol-based Chromogenic Pyrophosphate Sensor in Water
Dong Hoon Lee; Ja Hyun Im; Seung Uk Son; Young Keun Chung; Jong-In Hong; Journal of the American Chemical Society 125 (2003) 7752–7753; doi:10.1021/ja034689u

data_4113858
_publ_section_title
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 An Azophenol-based Chromogenic Pyrophosphate Sensor in Water
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7752
_journal_page_last               7753
_journal_paper_doi               10.1021/ja034689u
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C38 H32 K N9 O16 P2 Zn2'
_chemical_formula_weight         1102.51
_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
_cell_angle_alpha                102.370(2)
_cell_angle_beta                 90.806(2)
_cell_angle_gamma                89.802(3)
_cell_formula_units_Z            4
_cell_length_a                   9.0250(10)
_cell_length_b                   21.3150(10)
_cell_length_c                   27.449(2)
_cell_measurement_reflns_used    21936
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      1.62
_cell_volume                     5157.2(7)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       Nonius-Supergui
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Ortep 3.2 '
_computing_publication_material  'Ortep 3.2 '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.629
_diffrn_measured_fraction_theta_max 0.629
_diffrn_measurement_method       'phi and omega scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_sigmaI/netI    0.4306
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            21936
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_type   'scale pack '
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       'plate shape'
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.325
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         14251
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.3017
_refine_ls_R_factor_gt           0.1428
_refine_ls_shift/su_max          0.761
_refine_ls_shift/su_mean         0.069
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3956
_refine_ls_wR_factor_ref         0.4369
_reflns_number_gt                4606
_reflns_number_total             14251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja034689usi20030217_012436.cif
_cod_data_source_block           1.2Zn-ppi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'triclinc' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4113858