Investigations of the Effect of the Non-Manganese Metal in Heterometallic-Oxido Cluster Models of the Oxygen Evolving Complex of Photosystem II: Lanthanides as Substitutes for Calcium.
Lin, Po-Heng; Takase, Michael K.; Agapie, Theodor; Inorganic chemistry 54 (2015) 59–64; doi:10.1021/ic5015219

data_4341972
_publ_section_title
;
 Investigations of the Effect of the Non-Manganese Metal in
 Heterometallic-Oxido Cluster Models of the Oxygen Evolving Complex of
 Photosystem II: Lanthanides as Substitutes for Calcium.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              59
_journal_page_last               64
_journal_paper_doi               10.1021/ic5015219
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C83.95 H89.9 Gd Mn3 N8.95 O17.48'
_chemical_formula_weight         1825.98
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 108.026(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8990(7)
_cell_length_b                   16.8266(6)
_cell_length_c                   27.7628(10)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.30
_cell_measurement_theta_min      2.58
_cell_volume                     7951.2(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_data_collection       'APEX2 v2014.5-0 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            543832
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.360
_diffrn_reflns_theta_min         1.435
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.365
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3740
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.697
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1162
_refine_ls_number_reflns         38612
_refine_ls_number_restraints     353
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+7.4593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0702
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32973
_reflns_number_total             38612
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5015219_si_001.cif
_cod_data_source_block           phl007
_cod_depositor_comments
'Adding full bibliography for 4341969--4341973.cif.'
_cod_original_formula_sum        'C83.95 H89.90 Gd Mn3 N8.95 O17.48'
_cod_database_code               4341972
_shelx_estimated_absorpt_t_min   0.625
_shelx_estimated_absorpt_t_max   0.887
_shelxl_version_number           2014-3
_shelx_res_checksum              1627
_shelx_hkl_checksum              63745