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_4113464
_publ_section_title
;
 ZP4, an Improved Neuronal Zn2+ Sensor of the Zinpyr Family
;
_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 H27 Cl Cu N4 O6'
_chemical_formula_weight         590.51
_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                73.86(3)
_cell_angle_beta                 73.97(6)
_cell_angle_gamma                72.24(3)
_cell_formula_units_Z            2
_cell_length_a                   9.097(5)
_cell_length_b                   11.636(6)
_cell_length_c                   13.037(10)
_cell_measurement_reflns_used    3109
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.23
_cell_volume                     1234.5(14)
_computing_cell_refinement       'Bruker SMART'
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.890
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10629
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8559
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0000(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+1.5120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                4497
_reflns_number_total             5505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0287377-2_s3_3.cif
_cod_data_source_block           Compound18
_cod_original_cell_volume        1234.4(13)
_cod_database_code               4113464