Towards models of the oxygen-evolving complex (OEC) of photosystem II: a Mn4Ca cluster of relevance to low oxidation states of the OEC
Evangelia S. Koumousi; Shreya Mukherjee; Christine M. Beavers; Simon J. Teat; George Christou; Theocharis C. Stamatatos; Chem.Commun. 47 (2011) 11128–; doi:10.1039/c1cc13770k

data_7106902
_publ_section_title
;
 Towards models of the oxygen-evolving complex (OEC) of photosystem II: a
 Mn4Ca cluster of relevance to low oxidation states of the OEC
;
_journal_name_full               Chem.Commun.
_journal_page_first              11128
_journal_paper_doi               10.1039/c1cc13770k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
;
C56 H36 Ca Mn4 N4 O20, 2(C8 H20 N), 4(C H2 Cl2)
;
_chemical_formula_sum            'C76 H84 Ca Cl8 Mn4 N6 O20'
_chemical_formula_weight         1944.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.006(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.7602(9)
_cell_length_b                   27.4445(8)
_cell_length_c                   22.1179(6)
_cell_measurement_reflns_used    9487
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      2.43
_cell_volume                     16758.4(9)
_computing_cell_refinement       'SAINT V7.68A (Bruker, 2010)'
_computing_data_collection       'Apex2 v2010.3 (Bruker, 2010)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  silicon(111)
_diffrn_radiation_source
'Beamline 11.3.1 at the Advanced Light Source'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            92201
_diffrn_reflns_theta_full        28.90
_diffrn_reflns_theta_max         28.90
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7984
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         2.228
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1525
_refine_ls_number_reflns         16995
_refine_ls_number_restraints     2538
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0910
_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^)+(0.1955P)^2^+32.8303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2788
_refine_ls_wR_factor_ref         0.2968
_reflns_number_gt                12650
_reflns_number_total             16995
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1cc13770k.txt
_cod_data_source_block           ek403d
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7106902