Acid/base triggered interconversion of μ-η(2):η(2)-peroxido and bis(μ-oxido) dicopper intermediates capped by proton-responsive ligands.
Goswami, V. E.; Walli, A.; Förster, M; Dechert, S.; Demeshko, S.; Holthausen, M. C.; Meyer, F.; Chemical science 8 (2017) 3031–3037; doi:10.1039/c6sc04820j

data_1545291
_publ_section_title
;
 Acid/base triggered interconversion of \m-\h(2):\h(2)-peroxido and
 bis(\m-oxido) dicopper intermediates capped by proton-responsive ligands.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              3031
_journal_page_last               3037
_journal_paper_doi               10.1039/c6sc04820j
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C28 H46 Cu2 F6 N4 O12 S2'
_chemical_formula_sum            'C28 H46 Cu2 F6 N4 O12 S2'
_chemical_formula_weight         935.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-25 deposited with the CCDC.
2017-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.996(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5488(4)
_cell_length_b                   11.0676(3)
_cell_length_c                   18.7942(7)
_cell_measurement_reflns_used    26676
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.732
_cell_measurement_theta_min      2.148
_cell_volume                     1942.84(12)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26676
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         2.148
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  0.8126
_exptl_absorpt_correction_T_min  0.6434
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       block
_exptl_crystal_F_000             964
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_exptl_crystal_size_mid          0.230
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_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4108
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.3600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3642
_reflns_number_total             4108
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc04820j2.cif
_cod_data_source_block           9-vg176
_cod_depositor_comments
;Adding full bibliography for 1545287--1545291.cif.

 Adding full bibliography for 1545287--1545291.cif.
;
_cod_database_code               1545291
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.810
_shelx_res_checksum              95310