Redox Non-innocent Ligand Controls Water Oxidation Overpotential in a New Family of Mononuclear Cu-Based Efficient Catalysts.
Garrido-Barros, Pablo; Funes-Ardoiz, Ignacio; Drouet, Samuel; Benet-Buchholz, Jordi; Maseras, Feliu; Llobet, Antoni; Journal of the American Chemical Society 137 (2015) 6758–6761; doi:10.1021/jacs.5b03977

data_4123701
_publ_section_title
;
 Redox Non-innocent Ligand Controls Water Oxidation Overpotential in a New
 Family of Mononuclear Cu-Based Efficient Catalysts.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6758
_journal_page_last               6761
_journal_paper_doi               10.1021/jacs.5b03977
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C22 H38 Cu N6 O6'
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_computing_cell_refinement       'Bruker APEX2 v2014.9-0'
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_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
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_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
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_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            orange
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_exptl_crystal_description       plate
_exptl_crystal_F_000             578
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_platon_squeeze_details
;
SQUEEZE implemented in Platon: Spek, A.L. J. Appl. Cryst. 2003, 36, 7-13
The structure contained highly disordered acetone molecules which could
be not properly refined.
;
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0987
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0924P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1660
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2734
_reflns_number_total             3921
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b03977_si_002.cif
_cod_data_source_block           L4_mo_cul5_1_0m-squeeze
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4123699--4123701.cif.
;
_cod_original_cell_volume        1710.5(6)
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               4123701
_shelx_estimated_absorpt_t_min   0.823
_shelx_estimated_absorpt_t_max   0.987
_shelxl_version_number           2014/6
_shelx_res_checksum              93586
_shelx_hkl_checksum              79412