Re-evaluating selectivity as a determining factor in peroxidative methane oxidation by multimetallic copper complexes
Palomas, David; Kalamaras, Christos; Haycock, Peter; White, Andrew J. P.; Hellgardt, Klaus; Horton, Andrew; Crimmin, Mark R.; Catal. Sci. Technol. 5 (2015) 4108–; doi:10.1039/C5CY00462D

data_1520578
_publ_section_title
;
 Re-evaluating selectivity as a determining factor in peroxidative methane
 oxidation by multimetallic copper complexes
;
_journal_issue                   8
_journal_name_full               'Catal. Sci. Technol.'
_journal_page_first              4108
_journal_paper_doi               10.1039/C5CY00462D
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C56 H56 Cu3 N32 O4, 6(N O3), 0.5(H2 O)'
_chemical_formula_sum            'C56 H57 Cu3 N38 O22.5'
_chemical_formula_weight         1813.01
_chemical_name_systematic
;
 ?
;
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2014-10-08 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
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_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 16.0382
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_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
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_diffrn_reflns_Laue_measured_fraction_full 0.983
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_point_group_measured_fraction_full 0.983
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_diffrn_reflns_theta_min         2.417
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.991
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.687
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_refine_diff_density_max         0.704
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+1.5450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1021
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10946
_reflns_number_total             13924
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cy00462d2.cif
_cod_data_source_block           3b
_cod_depositor_comments
'Adding full bibliography for 1520578--1520579.cif.'
_cod_original_formula_sum        'C56 H57 Cu3 N38 O22.50'
_cod_database_code               1520578
_shelxl_version_number           2013-4