Galactose Oxidase models: 19F NMR as a powerful tool to study the solution chemistry of tripodal ligands in the presence of copper(II)
Michel, Fabien; Hamman, Sylvain; Thomas, Fabrice; Philouze, Christian; Gautier-Luneau, Isabelle; Pierre, Jean-Louis; Chemical Communications (Cambridge, United Kingdom)  (2006) 4122–4124; doi:10.1039/B605852C

data_7101455
_publ_section_title
;
 Galactose Oxidase models: 19F NMR as a powerful tool to study the solution
 chemistry of tripodal ligands in the presence of copper(II)
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   39
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              4122
_journal_page_last               4124
_journal_paper_doi               10.1039/B605852C
_journal_year                    2006
_chemical_formula_moiety         '2(Cu2 C29 H30 N10 O3 F2)C2H5NO17Cl4'
_chemical_formula_sum            'C60 H65 Cl4 Cu2 F2 N11 O23'
_chemical_formula_weight         1615.11
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-06-30
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                73.2(2)
_cell_angle_beta                 81.81(2)
_cell_angle_gamma                75.46(2)
_cell_formula_units_Z            2
_cell_length_a                   11.938(3)
_cell_length_b                   17.472(3)
_cell_length_c                   17.886(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3447(3)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_measured_fraction_theta_full 0.735
_diffrn_measured_fraction_theta_max 0.735
_diffrn_measurement_device_type  'Bruker-Enraf-Nonius kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44234
_diffrn_reflns_theta_full        30.39
_diffrn_reflns_theta_max         30.39
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         44288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_gt           0.0930
_refine_ls_shift/su_max          0.046
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0996P)^2^+28.2939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2731
_reflns_number_gt                34789
_reflns_number_total             44288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B605852C.txt
_cod_original_formula_sum        'C60 H65 N11 O23 F2 Cl4 Cu2'
_cod_database_code               7101455