A double-walled triangular metal-organic macrocycle based on a [Cu(2)(COO)(4)] square paddle-wheel secondary building unit.
Song, Xiaokai; Liu, Xinfang; Oh, Minhak; Lah, Myoung Soo; Dalton transactions (Cambridge, England : 2003) 39 (2010) 6178–6180; doi:10.1039/c0dt00185f

data_7026079
_publ_section_title
;
 A double-walled triangular metal-organic macrocycle based on a
 [Cu(2)(COO)(4)] square paddle-wheel secondary building unit.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6178
_journal_page_last               6180
_journal_paper_doi               10.1039/c0dt00185f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C165 H131 Cu6 N7 O36'
_chemical_formula_weight         3169.01
_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
_cell_angle_alpha                70.32(3)
_cell_angle_beta                 86.31(3)
_cell_angle_gamma                84.32(3)
_cell_formula_units_Z            2
_cell_length_a                   11.499(2)
_cell_length_b                   31.249(6)
_cell_length_c                   33.737(7)
_cell_measurement_reflns_used    83413
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      1.62
_cell_volume                     11352(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       'ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'bending magnet 6B MX beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90000
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            42032
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.9475
_exptl_absorpt_correction_T_min  0.8988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0094(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1698
_refine_ls_number_reflns         22362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.1160
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3199
_refine_ls_wR_factor_ref         0.3366
_reflns_number_gt                13814
_reflns_number_total             22362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00185f.txt
_cod_data_source_block           p9_15tr
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7026079