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_7048034
_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         'C58 H54 Cu4 N4 O11,H2 O'
_chemical_formula_sum            'C58 H56 Cu4 N4 O12'
_chemical_formula_weight         1255.26
_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
;
2018-11-08 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.695(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.529(3)
_cell_length_b                   22.599(4)
_cell_length_c                   14.645(3)
_cell_measurement_reflns_used    57121
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.999
_cell_measurement_theta_min      1.250
_cell_volume                     5392.3(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material
'SHELXL-2014/7 (Sheldrick, 2014), PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1299
_diffrn_reflns_av_unetI/netI     0.0896
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            57121
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.999
_diffrn_reflns_theta_min         1.250
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.00034(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         8446
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.0977
_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^)+80.7469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2210
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5764
_reflns_number_total             8446
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03390k2.cif
_cod_data_source_block           Complex3
_cod_database_code               7048034
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              10908