Dinuclear copper(II) complexes with {Cu2(mu-hydroxo)bis(mu-carboxylato)}+ cores and their reactions with sugar phosphate esters: A substrate binding model of fructose-1,6-bisphosphatase.
Kato, Merii; Tanase, Tomoaki; Mikuriya, Masahiro; Inorganic chemistry 45 (2006) 2925–2941; doi:10.1021/ic051942d

data_4340180
_publ_section_title
;
 Dinuclear copper(II) complexes with {Cu2(mu-hydroxo)bis(mu-carboxylato)}+
 cores and their reactions with sugar phosphate esters: A substrate
 binding model of fructose-1,6-bisphosphatase.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2925
_journal_page_last               2941
_journal_paper_doi               10.1021/ic051942d
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C125.50 H173.50 Cu4 N12 O47.75 P2 '
_chemical_formula_sum            'C125.5 H173.5 Cu4 N12 O47.75 P2'
_chemical_formula_weight         2930.43
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.942(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.9279(13)
_cell_length_b                   32.8938(11)
_cell_length_c                   37.034(2)
_cell_measurement_reflns_used    34745
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     36227(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP-II
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9905
_diffrn_measured_fraction_theta_max 0.9916
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            171272
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             12308.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.85
_refine_diff_density_min         -1.71
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  38544 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.18(2)
_refine_ls_extinction_coef       5082.5000000
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.391
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     2019
_refine_ls_number_reflns         46995
_refine_ls_R_factor_gt           0.0930
_refine_ls_shift/su_max          0.1819
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2130
_reflns_number_gt                46584
_reflns_number_total             80489
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic051942dsi20060202_013414.cif
_cod_data_source_block           '_[Cu4(D-Fru-1,6-P2)(XDK)2(phen)4]_compound_25'
_cod_original_cell_volume        36227.0(26)
_cod_original_formula_sum        'C125.50 H173.50 Cu4 N12 O47.75 P2 '
_cod_database_code               4340180