A series of new structural models for the OEC in photosystem II
Ian J. Hewitt; Jin-Kui Tang; N. T. Madhu; Rodolphe Clérac; Gernot Buth; Christopher E. Anson; Annie K. Powell; Chemical Communications  (2006) –; doi:10.1039/b518026k

data_7101229
_publ_section_title
'A series of new structural models for the OEC in photosystem II'
_journal_issue                   25
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b518026k
_journal_year                    2006
_chemical_formula_sum            'C40.7 H66.8 Ca Cl3.8 Mn4 N3 O19.2'
_chemical_formula_weight         1299.92
_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
_cell_angle_alpha                88.148(9)
_cell_angle_beta                 83.900(8)
_cell_angle_gamma                82.349(8)
_cell_formula_units_Z            2
_cell_length_a                   12.7590(12)
_cell_length_b                   14.3574(14)
_cell_length_c                   15.6647(17)
_cell_measurement_reflns_used    13341
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      1.48
_cell_volume                     2827.4(5)
_computing_cell_refinement       'X-Area 1.09 (Stoe & Cie GmbH, 2000)'
_computing_data_collection       'WinXpose 1.05 (Stoe & Cie GmbH, 2000)'
_computing_data_reduction        'X-Area 1.09 (Stoe & Cie GmbH, 2000)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79999
_diffrn_reflns_av_R_equivalents  0.1136
_diffrn_reflns_av_sigmaI/netI    0.1187
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15575
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 5.1 (Bruker AXS Inc., 1997)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         7959
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0933P)^2^+5.1485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2277
_reflns_number_gt                5019
_reflns_number_total             7959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b518026k.txt
_cod_database_code               7101229