A synthetic model for the oxygen-evolving complex in Sr2±containing photosystem II
Changhui Chen; Chunxi Zhang; Hongxing Dong; Jingquan Zhao; Chem.Commun. 50 (2014) 9263–; doi:10.1039/C4cc02349H

data_7115442
_publ_section_title
;
 A synthetic model for the oxygen-evolving complex in Sr2+-containing
 photosystem II
;
_journal_name_full               Chem.Commun.
_journal_page_first              9263
_journal_paper_doi               10.1039/C4cc02349H
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C70 H120 Mn6 N2 O33 Sr2'
_chemical_formula_sum            'C70 H120 Mn6 N2 O33 Sr2'
_chemical_formula_weight         2022.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.290(3)
_cell_length_b                   18.205(4)
_cell_length_c                   36.041(7)
_cell_measurement_reflns_used    27629
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4829
_cell_measurement_theta_min      1.2531
_cell_volume                     10032(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics
;
 Mercury: visualization and analysis of crystal structures, C. F. Macrae,
 P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
 M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_sigmaI/netI    0.1347
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            32066
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    1.854
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4176
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.921
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.041(9)
_refine_ls_extinction_coef       0.00239(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1083
_refine_ls_number_reflns         17540
_refine_ls_number_restraints     1248
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1043P)^2^+0.3486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.2202
_reflns_number_gt                14398
_reflns_number_total             17540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc02349h2.cif
_cod_data_source_block           a
_cod_original_cell_volume        10032(3)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7115442