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_7007503
_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         'C88 H106 Cu4 N6 O16, 3.5(C4 H8 O)'
_chemical_formula_sum            'C102 H134 Cu4 N6 O19.5'
_chemical_formula_weight         2010.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.6230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.5224(17)
_cell_length_b                   15.0477(7)
_cell_length_c                   20.4243(9)
_cell_measurement_reflns_used    12412
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.6985
_cell_measurement_theta_min      2.251
_cell_volume                     10217.6(8)
_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_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 0.978
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49929
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0.25
_diffrn_standards_number         295
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       multi-faced
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.525
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         12121
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+44.0226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1769
_reflns_number_gt                8469
_reflns_number_total             12121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606523f.txt
_cod_data_source_block           lj61sad
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C102 H134 Cu4 N6 O19.50'
_cod_database_code               7007503