Transport of metal salts; encapsulation of anions in dinuclear Cu(ii) complexes [Cu2L2SO4]SO4 and [Cu2L2BF4](BF4)3, where L = 2,2???-[1,6-hexanediylbis[(methylimino)methylene]]bis[4-tert-butyl-6-(phenylazomethinyl)phenol]
Plieger, Paul G.; Parsons, Simon; Parkin, Andy; Tasker, Peter A.; Journal of the Chemical Society, Dalton Transactions  (2002) 3928–; doi:10.1039/b208062a

data_7012153
_publ_section_title
;
 Transport of metal salts; encapsulation of anions in dinuclear Cu(ii)
 complexes [Cu2L2SO4]SO4 and [Cu2L2BF4](BF4)3, where L =
 2,2???-[1,6-hexanediylbis[(methylimino)methylene]]bis[4-tert-butyl-6-(phenylazomethinyl)phenol]
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3928
_journal_paper_doi               10.1039/b208062a
_journal_year                    2002
_chemical_formula_moiety         '[Cu2(C44H60N4O2)2(SO4)](SO4)'
_chemical_formula_sum            'C88 H116 Cu2 N8 O12 S2'
_chemical_formula_weight         1669.09
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.980(3)
_cell_length_b                   25.614(5)
_cell_length_c                   48.948(10)
_cell_measurement_reflns_used    8105
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3.5
_cell_volume                     21289(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       Omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            82445
_diffrn_reflns_theta_full        25.62
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7088
_exptl_crystal_size_max          1.05
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1008
_refine_ls_number_reflns         18770
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.1024
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1932P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2916
_refine_ls_wR_factor_ref         0.3198
_reflns_number_gt                9359
_reflns_number_total             18770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208062a.txt
_cod_data_source_block           cupp28
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multiscan' changed to 'multi-scan'
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      Pbca
_cod_database_code               7012153