Time-Programmed Peptide Helix Inversion of a Synthetic Metal Complex Triggered by an Achiral NO3- Anion
Hiroyuki Miyake; Hiroshi Kamon; Ikuko Miyahara; Hideki Sugimoto; Hiroshi Tsukube; Journal of the American Chemical Society 130 (2008) 792–793; doi:10.1021/ja0768385

data_4107323
_publ_contact_author_address
;
Department of Chemistry
Graduate School of Science
Osaka City University
3-3-138 Sugimoto, Sumiyoshi-ku, 
Osaka 558-8585, Japan
;
_publ_contact_author_name        'Prof. Hiroyuki Miyake'
_publ_section_title
;
 Time-Programmed Peptide Helix Inversion of a Synthetic Metal Complex
 Triggered by an Achiral NO3- Anion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              792
_journal_page_last               793
_journal_paper_doi               10.1021/ja0768385
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety
'C72 H98 Zn N12 O16, 2(Cl O4), 10(H2 O), 0.5(C2 H3 N)'
_chemical_formula_sum            'C73 H119.5 Cl2 N12.5 O34 Zn'
_chemical_formula_weight         1852.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.190(3)
_cell_length_b                   16.496(3)
_cell_length_c                   43.489(7)
_cell_measurement_temperature    100(2)
_cell_volume                     10897(3)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al., 2004)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       Oscilation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_sigmaI/netI    0.0903
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            66887
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.9323
_exptl_absorpt_correction_T_min  0.8709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       prism
_exptl_crystal_F_000             4164
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.15(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         22486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1920
_refine_ls_R_factor_gt           0.1634
_refine_ls_shift/su_max          2.670
_refine_ls_shift/su_mean         0.120
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1874P)^2^+20.2041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3946
_refine_ls_wR_factor_ref         0.4169
_reflns_number_gt                16521
_reflns_number_total             22486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0768385-file001.cif
_cod_data_source_block           '[Zn(L2)(H2O)2](ClO4)2(CH3CN)0.5(H2O)10'
_cod_original_formula_sum        'C73 H119.5 Cl2 N12.5 O34 Zn1'
_cod_database_code               4107323