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_1545289
_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         'C32 H56 Cu2 N4 O8 2+, 2(Cl O4 -), C4 H8 O'
_chemical_formula_sum            'C36 H64 Cl2 Cu2 N4 O17'
_chemical_formula_weight         1022.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 92.035(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6993(5)
_cell_length_b                   15.6606(5)
_cell_length_c                   17.7512(6)
_cell_measurement_reflns_used    64317
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.811
_cell_measurement_theta_min      1.735
_cell_volume                     4639.4(3)
_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 1.000
_diffrn_measured_fraction_theta_max 0.995
_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  0.0828
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64317
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
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_diffrn_reflns_theta_max         26.811
_diffrn_reflns_theta_min         1.735
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.8400
_exptl_absorpt_correction_T_min  0.7000
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
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_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         9878
_refine_ls_number_restraints     487
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0669
_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^)+(0.0785P)^2^+4.3698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7193
_reflns_number_total             9878
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc04820j2.cif
_cod_data_source_block           P5-vg186-2
_cod_depositor_comments
;Adding full bibliography for 1545287--1545291.cif.

 Adding full bibliography for 1545287--1545291.cif.
;
_cod_database_code               1545289
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.619
_shelx_estimated_absorpt_t_max   0.826
_shelx_res_checksum              27864