Electron-transfer studies of a peroxide dianion.
Ullman, Andrew M.; Sun, Xianru; Graham, Daniel J.; Lopez, Nazario; Nava, Matthew; De Las Cuevas, Rebecca; Müller, Peter; Rybak-Akimova, Elena V; Cummins, Christopher C.; Nocera, Daniel G.; Inorganic chemistry 53 (2014) 5384–5391; doi:10.1021/ic500759g

data_4338255
_publ_section_title
;
 Electron-transfer studies of a peroxide dianion.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5384
_journal_page_last               5391
_journal_paper_doi               10.1021/ic500759g
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C81 H134 K2 N8 O22.5'
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_chemical_name_systematic
; 
 ? 
;
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_cell_measurement_reflns_used    9080
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.50
_cell_volume                     18178(4)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
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_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -54
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_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            177350
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_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.9775
_exptl_absorpt_correction_T_min  0.9171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.50
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_refine_ls_number_reflns         20842
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_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0840P)^2^+37.5951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1921
_reflns_number_gt                14220
_reflns_number_total             20842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500759g_si_002.cif
_cod_data_source_block           11163
_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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338255.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C81 H134 K2 N8 O22.50'
_cod_database_code               4338255