Anchoring a Molecular Iron Catalyst to Solar-Responsive WO3 Improves the Rate and Selectivity of Photoelectrochemical Water Oxidation.
Klepser, Benjamin M.; Bartlett, Bart M.; Journal of the American Chemical Society 136 (2014) 1694–1697; doi:10.1021/ja4086808

data_4120596
_publ_section_title
;
 Anchoring a Molecular Iron Catalyst to Solar-Responsive WO3 Improves the
 Rate and Selectivity of Photoelectrochemical Water Oxidation.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1694
_journal_page_last               1697
_journal_paper_doi               10.1021/ja4086808
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C28 H46 Cl2 Fe N4 O6 P2'
_chemical_formula_sum            'C28 H46 Cl2 Fe N4 O6 P2'
_chemical_formula_weight         723.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_cell_angle_alpha                90.00
_cell_angle_beta                 98.6150(10)
_cell_angle_gamma                90.00
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_cell_measurement_temperature    85(2)
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_cell_volume                     3328.7(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37625
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_exptl_absorpt_correction_T_max  0.9420
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  Blessing, R. Acta Cryst. (1995) A51 33-38.
  Sheldrick, G.  SADABS (Version 2008/1) Bruker AXS area
  detector absorption and other corrections, University of 
  Gottingen, Germany 2008.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.443
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_refine_ls_number_reflns         8299
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_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+1.3781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                5757
_reflns_number_total             8299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4086808_si_002.cif
_cod_data_source_block           bmk519
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4120596