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_7038632
_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         'C66 H84 Cu6 N8 O16, 4(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C66 H88 Cl4 Cu6 N8 O34'
_chemical_formula_weight         2060.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-03 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.482(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.454(6)
_cell_length_b                   13.005(3)
_cell_length_c                   24.876(5)
_cell_measurement_reflns_used    44447
_cell_measurement_temperature    295
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.73
_cell_volume                     8966(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker 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      295
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0487
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44447
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4216
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.598
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7803
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1154P)^2^+84.2126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2579
_reflns_number_gt                5314
_reflns_number_total             7803
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c6dt00103c2.cif
_cod_data_source_block           complex_3
_cod_depositor_comments
'Adding full bibliography for 7038630--7038632.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7038632