Unique trapping of paddlewheel copper(ii) carboxylate by ligand-bound {Cu2} fragments for [Cu6] assembly.
Chattopadhyay, Krishna; Shaw, Bikash Kumar; Saha, Shyamal Kumar; Ray, Debashis; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6928–6938; doi:10.1039/c6dt00103c

data_7038630
_publ_section_title
;
 Unique trapping of paddlewheel copper(ii) carboxylate by ligand-bound
 {Cu2} fragments for [Cu6] assembly.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6928
_journal_page_last               6938
_journal_paper_doi               10.1039/c6dt00103c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C42 H68 Cu6 N8 O16, 4(Cl O4), H2 O'
_chemical_formula_sum            'C42 H70 Cl4 Cu6 N8 O33'
_chemical_formula_weight         1738.10
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-26 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;
_cell_angle_alpha                115.462(4)
_cell_angle_beta                 96.643(5)
_cell_angle_gamma                104.762(4)
_cell_formula_units_Z            1
_cell_length_a                   10.1433(16)
_cell_length_b                   12.7099(19)
_cell_length_c                   14.230(2)
_cell_measurement_reflns_used    19239
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      1.64
_cell_volume                     1547.5(4)
_computing_cell_refinement       'Brucker SMART'
_computing_data_collection       'Brucker SMART'
_computing_data_reduction        'Brucker SMART'
_computing_molecular_graphics    Diamond
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19239
_diffrn_reflns_theta_full        25.92
_diffrn_reflns_theta_max         25.92
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    2.297
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.301
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         5892
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+2.5617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                4606
_reflns_number_total             5892
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c6dt00103c2.cif
_cod_data_source_block           complex_1
_cod_depositor_comments
'Adding full bibliography for 7038630--7038632.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7038630