Multicopper models for the laccase active site: effect of nuclearity on electrocatalytic oxygen reduction.
Tse, Edmund C. M.; Schilter, David; Gray, Danielle L.; Rauchfuss, Thomas B.; Gewirth, Andrew A.; Inorganic chemistry 53 (2014) 8505–8516; doi:10.1021/ic501080c

data_4340539
_publ_section_title
;
 Multicopper models for the laccase active site: effect of nuclearity on
 electrocatalytic oxygen reduction.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8505
_journal_page_last               8516
_journal_paper_doi               10.1021/ic501080c
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C60 H76 Cu4 N12 O4, 4(B F4), 10(C H3 C N)'
_chemical_formula_sum            'C78 H103 B4 Cu4 F16 N21 O4'
_chemical_formula_weight         2000.21
_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
_audit_update_record
; 
? 
;
_cell_angle_alpha                62.2020(10)
_cell_angle_beta                 87.6640(10)
_cell_angle_gamma                73.5050(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8961(8)
_cell_length_b                   16.7157(13)
_cell_length_c                   16.8849(13)
_cell_measurement_reflns_used    7922
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.21
_cell_volume                     2355.2(3)
_computing_cell_refinement       'SAINT V7.68A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2010.11-3 (Bruker, 2010)'
_computing_data_reduction
; 
SAINT V7.68A, XPREP V2005/2, SADABS V2008/2, TWINABS V2008/2 
(Bruker, 2005 & 2008) 
;
_computing_molecular_graphics
; 
SHELXTL V6.12 (Bruker, 2005), CrystalMaker v2.1.3 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Siemens Platform/ApexII CCD'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  bm10xsqz
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27507
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.6575
_exptl_absorpt_correction_T_min  0.5883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1030
_exptl_crystal_id                bm10xsqz
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (-2, 1, 0) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.122
_platon_squeeze_details
; 
A total of 200 electrons per cell were sqeezed out of the model.  A model 
with ten disordered CH3CN molecules was previously developed which would 
account for 198 electrons per cell. 
;
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         9535
_refine_ls_number_restraints     1060
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                7155
_reflns_number_total             9535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501080c_si_002.cif
_cod_data_source_block           '[Cu~4~(OH)~4~(3)~2~]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340538--4340539.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4340539