Closer to Photosystem II: A Co4O4 Cubane Catalyst with Flexible Ligand Architecture
Fabio Evangelisti; Robin Güttinger; René Moré; Sandra Luber; Greta R. Patzke; Journal of the American Chemical Society 135 (2013) 18734–18737; doi:10.1021/ja4098302

data_4121321
_publ_contact_author_address
;University of Zurich
Institute of Inorganic Chemistry    
Winterthurerstrasse 190
CH-8057 Zurich
;
_publ_contact_author_email       greta.patzke@aci.uzh.ch
_publ_contact_author_fax         '00 41 44 635 68 02'
_publ_contact_author_name        'Greta R. Patzke'
_publ_contact_author_phone       '00 41 44 635 46 91'
_publ_section_title
;
 Closer to Photosystem II: A Co4O4 Cubane Catalyst with Flexible Ligand
 Architecture
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18734
_journal_page_last               18737
_journal_paper_doi               10.1021/ja4098302
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
'(C24 H24 Co4 N4 O4 4+) 2(CH3COO-)2(CH3COO-)2(H2O)2(H2O)O'
_chemical_formula_sum            'C32 H46 Co4 N4 O17'
_chemical_formula_weight         994.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_author_address
;University of Zurich
Institute of Inorganic Chemistry    
Winterthurerstrasse 190
CH-8057 Zurich
;
_audit_author_name               'Fabio Evangelisti'
_audit_contact_author_email      fabio.evangelisti@uzh.ch
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-05-14 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7125(2)
_cell_length_b                   13.9033(2)
_cell_length_c                   18.0625(2)
_cell_measurement_reflns_used    8619
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      74.0340
_cell_measurement_theta_min      3.4640
_cell_volume                     4185.15(9)
_computing_cell_refinement       'CrysAlis RED (Oxford, 2007)'
_computing_data_collection       'CrysAlis RED (Oxford, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Xcalibur Ruby'
_diffrn_measurement_method       '\o oscillation scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8272
_diffrn_reflns_theta_full        74.29
_diffrn_reflns_theta_max         74.29
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    12.842
_exptl_absorpt_correction_T_max  0.986900
_exptl_absorpt_correction_T_min  0.504957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,Version 1.171.36.24 
(release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec  3 2012,18:21:49) 
empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       plate
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         8272
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0687P)^2^+1.5140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                6605
_reflns_number_total             8272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4098302_si_002.cif
_cod_data_source_block           1
_cod_database_code               4121321