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_4124635
_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            'C29 H29.56 Cl3 Fe N5 O2.28'
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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'
_atom_sites_solution_hydrogens   mixed
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_cell_length_c                   17.1999(7)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.217
_cell_volume                     2944.9(2)
_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_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
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_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27336
_diffrn_reflns_point_group_measured_fraction_full 0.993
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_diffrn_reflns_theta_full        25.496
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_diffrn_reflns_theta_min         2.116
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_exptl_absorpt_coefficient_mu    1.034
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_exptl_absorpt_process_details   'SADABS-2014/4 - Bruker AXS, Madison WI'
_exptl_crystal_colour            green
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_exptl_crystal_description       plate
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_refine_ls_number_reflns         8394
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_refine_ls_restrained_S_all      1.033
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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^)+(0.0554P)^2^+10.9086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1670
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5397
_reflns_number_total             8394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b08856_si_003.cif
_cod_data_source_block           La73
_cod_depositor_comments
;Adding full bibliography for 4124634--4124635.cif.

The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'diffmap' was changed to
'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4124635
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.922
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              5631
_shelx_hkl_checksum              52256