Antiferromagnetic Behavior Based on Quasi-Orthogonal MOs: Synthesis and Characterization of a Cu3 Oxidase Model
Boris Le Guennic; Sarah Petit; Guillaume Chastanet; Guillaume Pilet; Nadia Ben Amor; Vincent Robert; Inorganic Chemistry 47 (2008) 572–577; doi:10.1021/ic701758x

data_4304287
_publ_contact_author_address
; 
Groupe de Cristallographie et Ing\'enierie Mol\'eculaire
Laboratoire des Multimat\'eriaux et Interfaces
UMR 5615 CNRS-Universit\'e Claude Bernard Lyon 1
B\^at. Jules Raulin
43 bd du 11 Novembre 1918
69622 Villeurbanne cedex
FRANCE
;
_publ_contact_author_email       guillaume.pilet@univ-lyon1.fr
_publ_contact_author_fax         '(+33)4 72 43 11 60'
_publ_contact_author_name        'Guillaume Pilet'
_publ_contact_author_phone       '(+33)4 72 44 82 20'
_publ_section_title
;
Antiferromagnetic Behavior Based on Quasi-Orthogonal MOs: Synthesis and
Characterization of a Cu3 Oxidase Model
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              572
_journal_page_last               577
_journal_paper_doi               10.1021/ic701758x
_journal_volume                  47
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C21 H32 Cu3 K1 N3 O12'
_chemical_formula_sum            'C21 H32 Cu3 K N3 O12'
_chemical_formula_weight         748.23
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-12-13
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.540(3)
_cell_length_b                   20.540(3)
_cell_length_c                   15.866(6)
_cell_measurement_reflns_used    5955
_cell_measurement_temperature    290
_cell_measurement_theta_max      25
_cell_measurement_theta_min      0
_cell_volume                     6694(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      290
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6129
_diffrn_reflns_theta_full        25.341
_diffrn_reflns_theta_max         25.341
_diffrn_reflns_theta_min         1.402
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.068
_exptl_absorpt_correction_T_max  0.5468
_exptl_absorpt_correction_T_min  0.5044
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       cube
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.25
_refine_ls_abs_structure_details 'Flack (1983), 2528 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.416(18)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0190
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4018
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000928
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 1.38 0.594 0.985 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0606
_refine_ls_wR_factor_gt          0.0416
_refine_ls_wR_factor_ref         0.0416
_reflns_limit_h_max              17
_reflns_limit_h_min              -16
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4018
_reflns_number_total             5890
_reflns_threshold_expression     I>3.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.2876(5)
_oxford_structure_analysis_title 'import in P 43 21 2'
_cod_data_source_file            ic701758x-file002.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 43 21 2 '
_cod_original_formula_sum        'C21 H32 Cu3 K1 N3 O12'
_cod_database_code               4304287