Iron Complexes of Square Planar Tetradentate Polypyridyl-Type Ligands as Catalysts for Water Oxidation.
Wickramasinghe, Lanka D.; Zhou, Rongwei; Zong, Ruifa; Vo, Pascal; Gagnon, Kevin J.; Thummel, Randolph P.; Journal of the American Chemical Society 137 (2015) 13260–13263; doi:10.1021/jacs.5b08856

data_4124634
_publ_section_title
;
 Iron Complexes of Square Planar Tetradentate Polypyridyl-Type Ligands as
 Catalysts for Water Oxidation.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13260
_journal_page_last               13263
_journal_paper_doi               10.1021/jacs.5b08856
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C52 H48.5 Cl4 Fe2 N8 O9.25'
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_cell_angle_beta                 96.339(2)
_cell_angle_gamma                116.243(2)
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_cell_length_a                   12.8064(5)
_cell_length_b                   13.9490(5)
_cell_length_c                   15.8844(6)
_cell_measurement_reflns_used    6214
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.325
_cell_measurement_theta_min      2.601
_cell_volume                     2522.39(17)
_computing_cell_refinement       'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX2 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_molecular_graphics
;
Bruker SHELXTL Bruker-AXS, Madison WI and local programs
;
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
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_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
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_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_Laue_measured_fraction_full 0.872
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_point_group_measured_fraction_full 0.872
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_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_exptl_absorpt_coefficient_mu    2.376
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_exptl_absorpt_correction_T_min  0.834
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0733P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1563
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4953
_reflns_number_total             7943
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b08856_si_002.cif
_cod_data_source_block           la43
_cod_depositor_comments
'Adding full bibliography for 4124634--4124635.cif.'
_cod_original_formula_sum        'C52 H48.50 Cl4 Fe2 N8 O9.25'
_cod_database_code               4124634
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.984
_shelxl_version_number           2014/6
_shelx_res_checksum              98012
_shelx_hkl_checksum              59805