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_1545290
_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         'C24 H38 Cu2 N4 O6, 2(C5 H10 O)'
_chemical_formula_sum            'C34 H58 Cu2 N4 O8'
_chemical_formula_weight         777.92
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5909(4)
_cell_length_b                   12.6902(3)
_cell_length_c                   20.1350(6)
_cell_measurement_reflns_used    43991
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.664
_cell_measurement_theta_min      1.897
_cell_volume                     3728.23(17)
_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 0.998
_diffrn_measured_fraction_theta_max 0.992
_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  0.0693
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.664
_diffrn_reflns_theta_min         1.897
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_T_max  0.7554
_exptl_absorpt_correction_T_min  0.5164
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3522
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0200P)^2^+5.2414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3312
_reflns_number_total             3522
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc04820j2.cif
_cod_data_source_block           O7-vg352
_cod_depositor_comments
;Adding full bibliography for 1545287--1545291.cif.

 Adding full bibliography for 1545287--1545291.cif.
;
_cod_database_code               1545290
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.587
_shelx_estimated_absorpt_t_max   0.739
_shelx_res_checksum              84008