Tetranuclear Copper(II) Complex with Glucose-1-phosphate and Its Phosphate Ester Exchange with ATP
Merii Kato; Tomoaki Tanase; Inorganic Chemistry 44 (2005) 8–10; doi:10.1021/ic0487631

data_4308331
_publ_contact_author_address
;
    Department of Chemistry, Faculty of Science, Nara Women's University, 
 Kitauoya-higashi-machi, Nara 630-8285, Japan
;
_publ_contact_author_email       tanase@cc.nara-wu.ac.jp
_publ_contact_author_fax         +81-742-20-3399
_publ_contact_author_name        ' Tomoaki Tanae'
_publ_contact_author_phone       +81-742-20-3399
_publ_section_title
;
Tetranuclear Copper(II) Complex with Glucose-1-phosphate and Its Phosphate
Ester Exchange with ATP
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8
_journal_page_last               10
_journal_paper_doi               10.1021/ic0487631
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C60 H97 Cu4 N18 O46.50 P6 '
_chemical_formula_sum            'C60 H97 Cu4 N18 O46.5 P6'
_chemical_formula_weight         2254.55
_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'
_cell_angle_alpha                76.852(6)
_cell_angle_beta                 72.075(6)
_cell_angle_gamma                84.895(7)
_cell_formula_units_Z            1
_cell_length_a                   10.9106(2)
_cell_length_b                   12.7652(4)
_cell_length_c                   17.4061(2)
_cell_measurement_reflns_used    6658
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2245.64(13)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9962
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.65
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1112
_refine_ls_number_reflns         9142
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.1280
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0590P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                9142
_reflns_number_total             9962
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic0487631si20041105_085204_3.cif
_cod_data_source_block           '[Cu4(ATP)2(bpy)4]20.5H2O'
_cod_original_cell_volume        2245.7(1)
_cod_original_sg_symbol_H-M      'P 1 '
_cod_original_formula_sum        'C60 H97 Cu4 N18 O46.50 P6 '
_cod_database_code               4308331