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_4340538
_publ_contact_author
; 
Andrew A. Gewirth 
University of Illinois at Urbana-Champaign
Department of Chemistry 
600 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_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         'C30 H36 Cl4 Cu2 N6, 2(C H4 O)'
_chemical_formula_sum            'C32 H44 Cl4 Cu2 N6 O2'
_chemical_formula_weight         813.61
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90.00
_cell_angle_beta                 105.165(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3605(19)
_cell_length_b                   11.7947(19)
_cell_length_c                   14.008(2)
_cell_measurement_reflns_used    7058
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.29
_cell_volume                     1811.6(5)
_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 V2007/4, TWINABS V2007/5 
(Bruker, 2005 & 2007) 
;
_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      183(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Siemens Platform/ApexII CCD'
_diffrn_measurement_method       'profile data from \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  bm58uasq
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19324
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.507
_exptl_absorpt_correction_T_max  0.8426
_exptl_absorpt_correction_T_min  0.6051
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_id                bm58uasq
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (0 -3 -2) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.493
_exptl_crystal_size_mid          0.308
_exptl_crystal_size_min          0.202
_platon_squeeze_details
; 
The number of squeezed electrons is consistant with 4 methanol 
per unit cell.  This is in good agreement with that predicted 
from the disordered model. 
;
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3336
_refine_ls_number_restraints     291
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+0.5623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                2835
_reflns_number_total             3336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501080c_si_002.cif
_cod_data_source_block           '[Cu~2~Cl~4~(3)]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'P2(1)/c  '
_cod_database_code               4340538