Reactivity of the copper(iii)-hydroxide unit with phenols
Dhar, Debanjan; Yee, Gereon M.; Markle, Todd F.; Mayer, James M.; Tolman, William B.; Chem. Sci. 8 (2017) 1075–; doi:10.1039/C6SC03039D

data_1544221
_publ_section_title
;
 Reactivity of the copper(iii)-hydroxide unit with phenols
;
_journal_issue                   2
_journal_name_full               'Chem. Sci.'
_journal_page_first              1075
_journal_paper_doi               10.1039/C6SC03039D
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C57 H87 Cu N5 O6'
_chemical_formula_weight         1001.85
_chemical_name_systematic        PyrCu(II)-nitrophenoxide
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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   geom
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_audit_update_record
;
2016-07-10 deposited with the CCDC.
2016-09-09 downloaded from the CCDC.
;
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_cell_measurement_theta_min      1.391
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_diffrn_ambient_temperature      123(2)
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0268
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+2.2239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
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_reflns_number_total             12061
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc03039d2.cif
_cod_data_source_block           16070_0ma_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1544221.cif.
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_cod_original_cell_volume        2817.6(2)
_cod_database_code               1544221
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_shelx_res_checksum              50627