Strategic Synthesis of [Cu2], [Cu4] and [Cu5] Complexes: Inhibition and Triggering of Ligand Arm Hydrolysis and Self-aggregation by Chosen Ancillary Bridges
Das, Manisha; Canaj, Angelos; Bertolasi, Valerio; Murrie, Mark; Ray, Debashis; Dalton Transactions  (2018) –; doi:10.1039/C8DT03390K

data_7048035
_publ_section_title
;
 Strategic Synthesis of [Cu2], [Cu4] and [Cu5] Complexes: Inhibition and
 Triggering of Ligand Arm Hydrolysis and Self-aggregation by Chosen
 Ancillary Bridges
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT03390K
_journal_year                    2018
_chemical_formula_moiety
'C40 H53 Cl Cu5 N4 O19, C38 H56 Cu5 N4 O16, 2(Cl O4), 2(C2 H6 O)'
_chemical_formula_sum            'C82 H121 Cl3 Cu10 N8 O45'
_chemical_formula_weight         2680.61
_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   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-11-08 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                79.731(4)
_cell_angle_beta                 80.665(4)
_cell_angle_gamma                83.118(4)
_cell_formula_units_Z            2
_cell_length_a                   14.3300(17)
_cell_length_b                   15.8481(19)
_cell_length_c                   24.442(3)
_cell_measurement_reflns_used    63654
_cell_measurement_temperature    295
_cell_measurement_theta_max      25.500
_cell_measurement_theta_min      0.856
_cell_volume                     5365.9(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material
'SHELXL-2014/6 (Sheldrick, 2014), PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            63654
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         0.856
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.105
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       block
_exptl_crystal_F_000             2740
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.452
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1335
_refine_ls_number_reflns         19615
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+15.9168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12878
_reflns_number_total             19615
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03390k2.cif
_cod_data_source_block           Complex4
_cod_original_cell_volume        5365.8(11)
_cod_database_code               7048035
_shelxl_version_number           2014/6
_shelx_res_checksum              63245