Guanidine Is a Zn2±Binding Ligand at Neutral pH in Aqueous Solution
Shin Aoki; Kenta Iwaida; Noriko Hanamoto; Motoo Shiro; Eiichi Kimura; Journal of the American Chemical Society 124 (2002) 5256–5257; doi:10.1021/ja020029y

data_4114799
_publ_contact_author_email       ' ekimura@hiroshima-u.ac.jp '
_publ_contact_author_fax         ' +81-82-257-5324 '
_publ_contact_author_name        'Eiichi Kimura'
_publ_contact_author_phone       ' +81-82-257-5321 '
_publ_section_title
;
 Guanidine Is a Zn2+-Binding Ligand at Neutral pH in Aqueous Solution
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5256
_journal_page_last               5257
_journal_paper_doi               10.1021/ja020029y
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C17 H33 N7 O4 P Zn, Cl O4, 0.5(H2 O)'
_chemical_formula_sum            'C17 H34 Cl N7 O8.5 P Zn'
_chemical_formula_weight         604.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.620(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.349(1)
_cell_length_b                   14.770(1)
_cell_length_c                   14.109(1)
_cell_measurement_reflns_used    22278
_cell_measurement_temperature    113.2
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.0
_cell_volume                     2501.0(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'teXsan (MSC & Rigaku, 1999)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'teXsan (MSC & Rigaku, 1999)'
_computing_structure_refinement  'teXsan (MSC & Rigaku, 1999)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22574
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_exptl_absorpt_coefficient_mu    1.212
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.51
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4528
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.06900(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1831
_reflns_number_gt                2442
_reflns_number_total             4573
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja020029y_1.cif
_cod_data_source_block           RGK663raplt_Hiroshima_Univ
_cod_original_cell_volume        2501.2(4)
_cod_original_formula_sum        'C17 H34 Cl N7 O8.50 P Zn '
_cod_database_code               4114799