Water oxidation catalyzed by molecular di- and nonanuclear Fe complexes: importance of a proper ligand framework.
Das, Biswanath; Lee, Bao-Lin; Karlsson, Erik A.; Åkermark, Torbjörn; Shatskiy, Andrey; Demeshko, Serhiy; Liao, Rong-Zhen; Laine, Tanja M.; Haukka, Matti; Zeglio, Erica; Abdel-Magied, Ahmed F; Siegbahn, Per E. M.; Meyer, Franc; Kärkäs, Markus D; Johnston, Eric V.; Nordlander, Ebbe; Åkermark, Björn; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13289–13293; doi:10.1039/c6dt01554a

data_7040588
_publ_section_title
;
 Water oxidation catalyzed by molecular di- and nonanuclear Fe complexes:
 importance of a proper ligand framework.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13289
_journal_page_last               13293
_journal_paper_doi               10.1039/c6dt01554a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         C273
_chemical_formula_sum            'C449 H366 Fe27 N73 O147 S18'
_chemical_formula_weight         11221.16
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-06-24 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   27.7653(7)
_cell_length_b                   27.7653(7)
_cell_length_c                   44.8044(17)
_cell_measurement_reflns_used    6964
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      71.9630
_cell_measurement_theta_min      3.6660
_cell_volume                     29912.7(16)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
'CrystaMaker (CrystalMaker Software ltd., 2012)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            58624
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.493
_diffrn_reflns_theta_min         3.183
_diffrn_source                   micro-source
_exptl_absorpt_coefficient_mu    6.308
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       block
_exptl_crystal_F_000             11474
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.106
_refine_diff_density_max         1.168
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1084
_refine_ls_number_reflns         17980
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.0955
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2665
_refine_ls_wR_factor_ref         0.3177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9215
_reflns_number_total             17980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01554a2.cif
_cod_data_source_block           fe2lb3_sq_s
_cod_original_cell_volume        29912.8(19)
_cod_database_code               7040588
_shelx_estimated_absorpt_t_min   0.225
_shelx_estimated_absorpt_t_max   0.553
_shelxl_version_number           2013-4
_shelx_res_checksum              43352
_shelx_fab_checksum              38122