Anion effects in selective bifunctional metal salt extractants based on aza-thioether macrocycles: co-operative cation‒anion binding?
Mark W. Glenny; Alexander J. Blake; Claire Wilson; Martin Schröder; Dalton Trans.  (2003) 1941–1951; doi:10.1039/b210391p

data_7012359
_publ_section_title
;
 Anion effects in selective bifunctional metal salt extractants based
 on aza-thioether macrocycles: co-operative cation--anion binding?
;
_journal_issue                   10
_journal_name_full               'Dalton Trans.'
_journal_page_first              1941
_journal_page_last               1951
_journal_paper_doi               10.1039/b210391p
_journal_year                    2003
_chemical_formula_moiety
'C24 H46 Ag N6 O4 S3 +, N O3 -, 0.5(C4 H10 O)'
_chemical_formula_sum            'C26 H51 Ag N7 O7.5 S3'
_chemical_formula_weight         785.79
_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
'geometrically placed, except those in disordered solvent not included'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.451(5)
_cell_angle_beta                 79.171(5)
_cell_angle_gamma                82.495(4)
_cell_formula_units_Z            2
_cell_length_a                   9.662(4)
_cell_length_b                   11.141(4)
_cell_length_c                   18.973(7)
_cell_measurement_reflns_used    783
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.07
_cell_measurement_theta_min      2.37
_cell_volume                     1949.4(13)
_computing_cell_refinement       'Bruker SAINT V6.02'
_computing_data_collection       'Bruker SMART v5.054'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.867
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.087
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8277
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        'SUDDEN DECAY'
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.52
_refine_diff_density_min         -1.45
_refine_diff_density_rms         0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5968
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.1030
_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^)+(0.0769P)^2^+46.1403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2616
_refine_ls_wR_factor_ref         0.2708
_reflns_number_gt                4772
_reflns_number_total             5968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210391p.txt
_cod_data_source_block           L2.AgNO3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C26 H51 Ag N7 O7.50 S3'
_cod_database_code               7012359