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_7114112
_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         'C30 H42 N4 O2 2+, 2(P F6 -), C2 H3 N'
_chemical_formula_sum            'C32 H45 F12 N5 O2 P2'
_chemical_formula_weight         821.67
_chemical_name_systematic
; 
? 
;
_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
_cell_angle_alpha                89.67(3)
_cell_angle_beta                 86.13(3)
_cell_angle_gamma                78.81(2)
_cell_formula_units_Z            2
_cell_length_a                   9.576(3)
_cell_length_b                   10.916(3)
_cell_length_c                   18.415(4)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      11
_cell_volume                     1884.0(9)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-93; PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_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_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4940
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         2.51
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.17
_refine_diff_density_min         -1.06
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.023
_refine_ls_goodness_of_fit_obs   1.053
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         4913
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.084
_refine_ls_restrained_S_obs      1.108
_refine_ls_R_factor_all          0.122
_refine_ls_R_factor_obs          0.0861
_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^)+( 0.096P)^2^+12.030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.249
_refine_ls_wR_factor_obs         0.206
_reflns_number_observed          3482
_reflns_number_total             4940
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            b109635b.txt
_cod_data_source_block           BUPHNO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(
0.096P)^2^+12.030P] 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^)+( 0.096P)^2^+12.030P] 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-1
_cod_database_code               7114112