ZP4, an Improved Neuronal Zn2+ Sensor of the Zinpyr Family
Shawn C. Burdette; Christopher J. Frederickson; Weiming Bu; Stephen J. Lippard; Journal of the American Chemical Society 125 (2003) 1778–1787; doi:10.1021/ja0287377

data_4113462
_publ_section_title
;
 ZP4, an Improved Neuronal Zn2+ Sensor of the Zinpyr Family
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1778
_journal_page_last               1787
_journal_paper_doi               10.1021/ja0287377
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C26 H28 Cl N4 O6.5 Zn'
_chemical_formula_weight         601.34
_chemical_name_systematic
; 

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;
_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                86.550(3)
_cell_angle_beta                 88.912(3)
_cell_angle_gamma                82.784(3)
_cell_formula_units_Z            4
_cell_length_a                   11.0570(19)
_cell_length_b                   13.594(2)
_cell_length_c                   17.698(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2634.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  'SMART APEX '
_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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15722
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6898
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         11077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0655P)^2^+1.1093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                9473
_reflns_number_total             11077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0287377-2_s3_1.cif
_cod_data_source_block           Compound16
_cod_original_cell_volume        2634.2(8)
_cod_original_formula_sum        'C26 H28 Cl N4 O6.50 Zn'
_cod_database_code               4113462