Compartmental Schiff-base ligands as selective double-loaded extractants for copper(ii)Electronic supplementary information (ESI) available: synthetic and spectroscopic data. See http://www.rsc.org/suppdata/cc/b1/b109635b/
Black, Daniel; Blake, Alexander J.; Finn, Rachel L.; Lindoy, Leonard F.; Nezhadali, Azizollah; Rougnaghi, Gholamhossein; Tasker, Peter A.; Schröder, Martin; Chemical Communications  (2002) 340–; doi:10.1039/b109635b

data_7114111
_publ_section_title
;
 Compartmental Schiff-base ligands as selective double-loaded extractants
 for copper(ii)Electronic supplementary information (ESI) available:
 synthetic and spectroscopic data. See
 http://www.rsc.org/suppdata/cc/b1/b109635b/
;
_journal_issue                   4
_journal_name_full               'Chemical Communications'
_journal_page_first              340
_journal_paper_doi               10.1039/b109635b
_journal_year                    2002
_chemical_formula_moiety         'C68 H88 Cu4 N12 O4 4+, 4(P F6 -)'
_chemical_formula_sum            'C68 H88 Cu4 F24 N12 O4 P4'
_chemical_formula_weight         1971.54
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           137
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2a'
_symmetry_space_group_name_H-M   'P 42/n m c :2'
_atom_sites_solution_hydrogens   'geoemtrically or from delta-F'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.828(6)
_cell_length_b                   18.828(6)
_cell_length_c                   11.477(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     4069(2)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    'SHELXTL/PC version 5.10 (Bruker, 1997)'
_computing_publication_material  'SHELXL-93; PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       \w/\q
_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  0.173
_diffrn_reflns_av_sigmaI/netI    0.186
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3510
_diffrn_reflns_theta_max         22.52
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        'random variation +/-1%'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       lath
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.96
_refine_diff_density_rms         0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.03
_refine_ls_goodness_of_fit_obs   1.21
_refine_ls_hydrogen_treatment    'riding model or rigid rotating group'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1424
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.05
_refine_ls_restrained_S_obs      1.21
_refine_ls_R_factor_all          0.219
_refine_ls_R_factor_obs          0.102
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0998P)^2^+38.5323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.281
_refine_ls_wR_factor_obs         0.216
_reflns_number_observed          651
_reflns_number_total             1433
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b109635b.txt
_cod_data_source_block           POXICU
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Psi-scan'
changed to 'psi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0998P)^2^+38.5323P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0998P)^2^+38.5323P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               7114111