Oxacalix[4]arene-supported di-, tetra- and undecanuclear copper(ii) clusters.
Fairbairn, Robyn E.; McLellan, Ross; McIntosh, Ruaraidh D.; Palacios, Maria A.; Brechin, Euan K.; Dalgarno, Scott J.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 5292–5298; doi:10.1039/c3dt53088d

data_7029365
_publ_section_title
;
 Oxacalix[4]arene-supported di-, tetra- and undecanuclear copper(ii)
 clusters.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5292
_journal_page_last               5298
_journal_paper_doi               10.1039/c3dt53088d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C198 H268 Cu4 N8 O23'
_chemical_formula_weight         3382.36
_chemical_name_common            MonoOxaCu2
_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                113.17(4)
_cell_angle_beta                 95.82(4)
_cell_angle_gamma                106.81(4)
_cell_formula_units_Z            1
_cell_length_a                   16.02(3)
_cell_length_b                   17.80(3)
_cell_length_c                   19.23(4)
_cell_measurement_temperature    100(2)
_cell_volume                     4679(15)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD Diffractometer'
_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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.1299
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42073
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.9361
_exptl_absorpt_correction_T_min  0.8822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.262
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1084
_refine_ls_number_reflns         17952
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1487
_refine_ls_R_factor_gt           0.0734
_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^)+(0.0993P)^2^+3.3537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.2071
_reflns_number_gt                10088
_reflns_number_total             17952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53088d.txt
_cod_data_source_block           Cu2
_cod_original_cell_volume        4679(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029365