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_7012154
_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(BF4)](BF4)3(CH3OH)1.5(CH3CH2OCH2CH3)1.5(H2O)0.625'
_chemical_formula_sum            'C95.5 H134 B4 Cu2 F16 N8 O7.63'
_chemical_formula_weight         1990.43
_chemical_name_systematic
; 
[Cu2(C44H56O2N4)2(BF4)][BF4]3.1.5MeOH.1.5(Et2O).625H2O 
;
_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                90.040(3)
_cell_angle_beta                 106.749(3)
_cell_angle_gamma                101.869(3)
_cell_formula_units_Z            2
_cell_length_a                   13.636(3)
_cell_length_b                   18.598(4)
_cell_length_c                   22.746(5)
_cell_measurement_reflns_used    6796
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2
_cell_volume                     5395(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0877
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43070
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADabs
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.425
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1216
_refine_ls_number_reflns         21671
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.1059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1559P)^2^+26.3841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3075
_refine_ls_wR_factor_ref         0.3280
_reflns_number_gt                13735
_reflns_number_total             21671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208062a.txt
_cod_data_source_block           pgp532
_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_cell_volume        5394(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C95.50 H134 B4 Cu2 F16 N8 O7.63'
_cod_database_code               7012154