New discrete and polymeric supramolecular architectures derived from dinuclear (bis-beta-diketonato)copper(II) metallocycles.
Clegg, Jack K.; Gloe, Karsten; Hayter, Michael J.; Kataeva, Olga; Lindoy, Leonard F.; Moubaraki, Boujemaa; McMurtrie, John C.; Murray, Keith S.; Schilter, David; Dalton transactions (Cambridge, England : 2003)  (2006) 3977–3984; doi:10.1039/b606523f

data_7007508
_publ_section_title
;
 New discrete and polymeric supramolecular architectures derived from
 dinuclear (bis-beta-diketonato)copper(II) metallocycles.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3977
_journal_page_last               3984
_journal_paper_doi               10.1039/b606523f
_journal_year                    2006
_chemical_formula_moiety         'Cu2 C40 H48 O8, C18 H22 N4, 2.2(C4 H8 O)'
_chemical_formula_sum            'C66.8 H87.6 Cu2 N4 O10.2'
_chemical_formula_weight         1236.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                90.096(2)
_cell_angle_beta                 100.647(2)
_cell_angle_gamma                100.187(2)
_cell_formula_units_Z            1
_cell_length_a                   10.285(1)
_cell_length_b                   11.104(2)
_cell_length_c                   15.772(2)
_cell_measurement_reflns_used    5382
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.7105
_cell_measurement_theta_min      2.216
_cell_volume                     1741.2(4)
_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, 2005)
WINGX-32 (Farrugia, 2005)
;
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.935
_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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17455
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0.05
_diffrn_standards_number         138
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.9395
_exptl_absorpt_correction_T_min  0.7392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.343
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 6355 Friedal Pairs'
_refine_ls_abs_structure_Flack   0.535(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         14663
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0670
_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^)+(0.1327P)^2^+0.1540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.1971
_reflns_number_gt                11213
_reflns_number_total             14663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606523f.txt
_cod_data_source_block           lj82sad
_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_sg_symbol_H-M      P1
_cod_original_formula_sum        'C66.80 H87.60 Cu2 N4 O10.20'
_cod_database_code               7007508