Snapshots of a Metamorphosing Cu(II) Ground State in a Galactose Oxidase-Inspired Complex
Russell C. Pratt; Liviu M. Mirica; T. Daniel P. Stack; Inorganic Chemistry 43 (2004) 8030–8039; doi:10.1021/ic048904z

data_4312155
_publ_section_title
;
 Snapshots of a Metamorphosing Cu(II) Ground State in a Galactose
 Oxidase-Inspired Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8030
_journal_page_last               8039
_journal_paper_doi               10.1021/ic048904z
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C37 H51 Cu N O3 S2, C3 H6 O'
_chemical_formula_sum            'C40 H57 Cu N O4 S2'
_chemical_formula_weight         743.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.592(3)
_cell_angle_beta                 106.493(3)
_cell_angle_gamma                108.579(3)
_cell_formula_units_Z            2
_cell_length_a                   12.769(2)
_cell_length_b                   13.517(2)
_cell_length_c                   13.569(2)
_cell_measurement_reflns_used    920
_cell_measurement_temperature    169(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      2
_cell_volume                     2041.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      169(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type
;
;
_diffrn_measurement_method
;
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_av_sigmaI/netI    0.2412
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10574
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  .92
_exptl_absorpt_correction_T_min  .87
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker AXS XPREP, SHELXTL v6.1 (2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             794
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         6520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1914
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1796
_reflns_number_gt                3153
_reflns_number_total             6520
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic048904zsi20040809_062433_2.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        2041.7(6)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4312155