Dinuclear bis-beta-diketonato ligand derivatives of iron(III) and copper(II) and use of the latter as components for the assembly of extended metallo-supramolecular structures.
Clegg, Jack K.; Lindoy, Leonard F.; McMurtrie, John C.; Schilter, David; Dalton transactions (Cambridge, England : 2003)  (2005) 857–864; doi:10.1039/b418870e

data_7008187
_publ_section_title
;
 Dinuclear bis-beta-diketonato ligand derivatives of iron(III) and
 copper(II) and use of the latter as components for the assembly of
 extended metallo-supramolecular structures.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              857
_journal_page_last               864
_journal_paper_doi               10.1039/b418870e
_journal_year                    2005
_chemical_formula_moiety         'C54 H68 Cu2 N4 O8, 3.25(C4 H8 O)'
_chemical_formula_sum            'C67 H94 Cu2 N4 O11.25'
_chemical_formula_weight         1262.54
_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                94.774(3)
_cell_angle_beta                 107.625(3)
_cell_angle_gamma                111.025(3)
_cell_formula_units_Z            2
_cell_length_a                   14.900(3)
_cell_length_b                   15.948(3)
_cell_length_c                   17.283(3)
_cell_measurement_reflns_used    9707
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.611
_cell_measurement_theta_min      2.215
_cell_volume                     3567.5(12)
_computing_cell_refinement       'SAINT (Bruker, 1995)'
_computing_data_collection       'SMART (Bruker, 1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 1995)'
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et al. 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33366
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0.06
_diffrn_standards_number         193
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.960
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         16053
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0813
_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^)+(0.1392P)^2^+3.5309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2440
_reflns_number_gt                10407
_reflns_number_total             16053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b418870e.txt
_cod_data_source_block           lj40sad
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008187