Stereospecific and Structure-Dependent Insulin-Mimetic Oxovanadium(IV) Complexes with N,N'-Ethylenebis(amino acids)
Kawabe, Kenji; Tadokoro, Makoto; Ichimura, Akio; Kojima, Yoshitane; Takino, Toshikazu; Sakurai, Hiromu; Journal of the American Chemical Society 121 (1999) 7937–7938; doi:10.1021/ja984225+

data_4116496
_publ_contact_author_address
;
Department of Chemistry, Graduate School of Science, Osaka City Univ., 3-3-138,
Sugimoto, Sumiyoshi-ku, Osaka 558-8585, 
Japan
;
_publ_contact_author_email       kojima@sci.osaka-cu.ac.jp
_publ_contact_author_fax         '81-6-605-3122 or 81-6-605-2522'
_publ_contact_author_name        'Yoshitane Kojima'
_publ_contact_author_phone       81-6-605-2549
_publ_section_title
;
 Stereospecific and Structure-Dependent Insulin-Mimetic Oxovanadium(IV)
 Complexes with N,N'-Ethylenebis(amino acids)
;
_journal_coden_ASTM              JACSAT
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7937
_journal_page_last               7938
_journal_paper_doi               10.1021/ja984225+
_journal_volume                  121
_journal_year                    1999
_chemical_formula_moiety         'C12 H24 N2 O6 S2 V '
_chemical_formula_sum            'C12 H24 N2 O6 S2 V'
_chemical_formula_weight         407.39
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             'Mon Dec 14 12:59:14 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                99.20(1)
_cell_angle_beta                 102.186(8)
_cell_angle_gamma                78.951(9)
_cell_formula_units_Z            1
_cell_length_a                   7.6043(5)
_cell_length_b                   9.049(1)
_cell_length_c                   6.7747(9)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      28.7
_cell_volume                     443.75(8)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.01750
_diffrn_orient_matrix_UB_12      0.07728
_diffrn_orient_matrix_UB_13      -0.09570
_diffrn_orient_matrix_UB_21      0.00722
_diffrn_orient_matrix_UB_22      -0.08298
_diffrn_orient_matrix_UB_23      -0.11620
_diffrn_orient_matrix_UB_31      -0.13505
_diffrn_orient_matrix_UB_32      0.00430
_diffrn_orient_matrix_UB_33      -0.02243
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.154
_diffrn_reflns_av_sigmaI/netI    0.009
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1861
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         68.00
_diffrn_reflns_theta_min         5.02
_diffrn_standards_decay_%        -0.01
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.150
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             213.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       0.34(4)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.360
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     293
_refine_ls_number_reflns         1469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          1.1010
_refine_ls_shift/su_mean         0.1210
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0382
_refine_ls_wR_factor_ref         0.0382
_reflns_number_gt                1469
_reflns_number_total             1602
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja9842252B_2.cif
_cod_data_source_block           complex(8)
_cod_original_cell_volume        443.77(9)
_cod_original_sg_symbol_H-M      'P 1 '
_cod_original_formula_sum        'C12 H24 N2 O6 S2 V '
_cod_database_code               4116496