S2O2 donor cyclic and acyclic ionophores: Potentiometric sensing for Ag(i) and a new nitrate-bridged dimeric Ag(i) complex of the acyclic ionophore with an unusual structure
Yoon, Il; Lee, Yoon Hee; Lee, Shim Sung; Lee, Sang Cheol; Park, Sung Bae; The Analyst 126 (2001) 1773–; doi:10.1039/b105136a

data_1500046
_publ_contact_author_address
;
Prof Shim Sung Lee
Dept of Chemistry & Research Inst of Natural Sciences
Gyeongsang National University
Chinju 660-701
KOREA
;
_publ_contact_author_email       sslee@nongae.gsnu.ac.kr
_publ_contact_author_name        'Prof Shim Sung Lee'
_publ_section_references
;
Siemens, SMART and SAINT. Area detector Control and Intergration Software.
Version 4.0, Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin,
USA. 1996.

G. M. Sheldrick, SHELXTL. Structure Determination Programs. Version 5.03,
Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. 1996.

;
_publ_section_title
;
 S2O2 donor cyclic and acyclic ionophores: Potentiometric sensing for
 Ag(i) and a new nitrate-bridged dimeric Ag(i) complex of the acyclic
 ionophore with an unusual structure
;
_journal_issue                   10
_journal_name_full               'The Analyst'
_journal_page_first              1773
_journal_paper_doi               10.1039/b105136a
_journal_volume                  126
_journal_year                    2001
_chemical_formula_sum            'C40 H52 Ag2 F6 N O7 P S4'
_chemical_formula_weight         1147.78
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.009(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.8522(15)
_cell_length_b                   7.5310(4)
_cell_length_c                   14.0178(8)
_cell_measurement_reflns_used    7809
_cell_measurement_temperature    571(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.78
_cell_volume                     2420.4(2)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1996)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7809
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Siemens, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4790
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          '< 0.001'
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+0.7979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                4355
_reflns_number_total             4790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            crystallography_data.txt
_cod_data_source_block           '[Ag2(I)2(NO3)](PF6)'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' 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      C2
_cod_database_code               1500046