Hierarchical assembly of discrete copper(II) metallo-structures from pre-assembled dinuclear (bis-β-diketonato)metallocycles and flexible difunctional co-ligands.
Clegg, Jack K.; Li, Feng; Jolliffe, Katrina A.; Lindoy, Leonard F.; Meehan, George V.; Parsons, Simon; Tasker, Peter A.; White, Fraser J.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 14315–14323; doi:10.1039/c3dt51531a

data_7023590
_publ_section_title
;
 Hierarchical assembly of discrete copper(II) metallo-structures from
 pre-assembled dinuclear (bis-\b-diketonato)metallocycles and flexible
 difunctional co-ligands.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14315
_journal_page_last               14323
_journal_paper_doi               10.1039/c3dt51531a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C50 H72 Cu2 N4 O8, C10 H24 N4'
_chemical_formula_sum            'C60 H96 Cu2 N8 O8'
_chemical_formula_weight         1184.52
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                93.828(4)
_cell_angle_beta                 103.808(3)
_cell_angle_gamma                118.268(3)
_cell_formula_units_Z            1
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_cell_length_b                   10.8858(7)
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_cell_measurement_reflns_used    9754
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      37.425
_cell_measurement_theta_min      2.274
_cell_volume                     1594.32(19)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
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_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997), WINGX-32 (Farrugia, 1999)'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w + \p'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.919
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_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            60175
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.919
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_diffrn_reflns_theta_max         40.142
_diffrn_reflns_theta_min         2.173
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2006)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       prism
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.61
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         18307
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0876P)^2^+0.3744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1730
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11818
_reflns_number_total             18307
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt51531a.txt
_cod_data_source_block           sp7012
_cod_database_code               7023590
_shelxl_version_number           2013-4