Extended three-dimensional supramolecular architectures derived from trinuclear (bis-beta-diketonato)copper(II) metallocycles.
Clegg, Jack K.; Lindoy, Leonard F.; McMurtrie, John C.; Schilter, David; Dalton transactions (Cambridge, England : 2003)  (2006) 3114–3121; doi:10.1039/b517274h

data_7007088
_publ_section_title
;
 Extended three-dimensional supramolecular architectures derived from
 trinuclear (bis-beta-diketonato)copper(II) metallocycles.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3114
_journal_page_last               3121
_journal_paper_doi               10.1039/b517274h
_journal_year                    2006
_chemical_formula_moiety
'C62 H64 Cu3 N2 O13, C10 H8 N2, 0.75(C4 H8 O)'
_chemical_formula_sum            'C75 H78 Cu3 N4 O13.75'
_chemical_formula_weight         1446.03
_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                72.259(2)
_cell_angle_beta                 88.496(2)
_cell_angle_gamma                83.084(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0012(16)
_cell_length_b                   14.1336(16)
_cell_length_c                   18.328(2)
_cell_measurement_reflns_used    5591
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.254
_cell_measurement_theta_min      2.235
_cell_volume                     3429.1(7)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997), WINGX-32 (Farrugia, 1999)'
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2003)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.925
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34047
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        0.14
_diffrn_standards_number         125
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1506
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         15835
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0958P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1616
_reflns_number_gt                9906
_reflns_number_total             15835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b517274h.txt
_cod_data_source_block           lj44sad
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3429.0(7)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007088