Galactose Oxidase Model Complexes: Catalytic Reactivities
Yadong Wang; T. D. P. Stack; Journal of the American Chemical Society 118 (1996) 13097–13098; doi:10.1021/ja9621354

data_4117223
_publ_section_title
;
 Galactose Oxidase Model Complexes: Catalytic Reactivities
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13097
_journal_page_last               13098
_journal_paper_doi               10.1021/ja9621354
_journal_volume                  118
_journal_year                    1996
_chemical_formula_sum            'C34 H22 Cu N2 O2'
_chemical_formula_weight         554.11
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Fri Sep 13 14:17:30 1996'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                89.95(2)
_cell_angle_beta                 100.66(2)
_cell_angle_gamma                90.02(2)
_cell_formula_units_Z            8
_cell_length_a                   17.354(5)
_cell_length_b                   17.479(5)
_cell_length_c                   16.664(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    476.2
_cell_measurement_theta_max      36.0
_cell_measurement_theta_min      17.0
_cell_volume                     4967(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      476.2
_diffrn_measurement_device       unknown
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      -0.05458
_diffrn_orient_matrix_UB_12      0.01054
_diffrn_orient_matrix_UB_13      0.00839
_diffrn_orient_matrix_UB_21      -0.01304
_diffrn_orient_matrix_UB_22      -0.05554
_diffrn_orient_matrix_UB_23      -0.00782
_diffrn_orient_matrix_UB_31      0.01698
_diffrn_orient_matrix_UB_32      -0.00877
_diffrn_orient_matrix_UB_33      0.05998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  8.45
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4665
_diffrn_reflns_theta_max         24.94
_diffrn_standards_decay_%        -10.32
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.725
_exptl_crystal_colour            'brownish green'
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1840.00
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         -0.39
_refine_diff_density_min         0.35
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.710
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         1974
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0490
_refine_ls_shift/esd_max         0.0060
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0430
_reflns_number_observed          1974
_reflns_number_total             4665
_reflns_observed_criterion       3.00
_cod_data_source_file            ja9621354_1.cif
_cod_data_source_block           First_compound
_cod_original_cell_volume        4967(3)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C34 H22 N2 O2 Cu'
_cod_database_code               4117223