Coordination structure and extraction behavior of a silver ion with N-substituted-9-aza-3,6,12,15-tetrathiaheptadecanes: significant effect of Ph-C-N framework on the extractability.
Iwatsuki, Satoshi; Ichiyama, Atsushi; Tanooka, Syogo; Toyama, Mari; Katagiri, Kosuke; Kawahata, Masatoshi; Yamaguchi, Kentaro; Danjo, Hiroshi; Chayama, Kenji; Dalton transactions (Cambridge, England : 2003) 45 (2016) 12548–12558; doi:10.1039/c6dt01535b

data_7039898
_publ_section_title
;
 Coordination structure and extraction behavior of a silver ion with
 N-substituted-9-aza-3,6,12,15-tetrathiaheptadecanes: significant effect
 of Ph-C-N framework on the extractability.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12548
_journal_page_last               12558
_journal_paper_doi               10.1039/c6dt01535b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C19 H33 Ag N S4, B F4'
_chemical_formula_sum            'C19 H33 Ag B F4 N S4'
_chemical_formula_weight         598.38
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-06-23
_audit_creation_method
;
Olex2 1.2
(compiled Feb 16 2016 13:09:46 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-06-23 deposited with the CCDC.
2016-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.566(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9763(18)
_cell_length_b                   13.0824(18)
_cell_length_c                   15.111(2)
_cell_measurement_reflns_used    3511
_cell_measurement_temperature    200
_cell_measurement_theta_max      24.10
_cell_measurement_theta_min      2.21
_cell_volume                     2557.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11172
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.780
_diffrn_reflns_theta_max         24.780
_diffrn_reflns_theta_min         2.062
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  0.8024
_exptl_absorpt_correction_T_min  0.5968
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+1.5312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3562
_reflns_number_total             4396
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01535b2.cif
_cod_data_source_block           a1006241dan
_cod_depositor_comments
'Adding full bibliography for 7039898--7039899.cif.'
_cod_database_code               7039898
_shelx_estimated_absorpt_t_max   0.802
_shelx_estimated_absorpt_t_min   0.597
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: F2(0.75) F4(0.75) F1(0.75) F2AA(0.25) F1AA(0.25) F0AA(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C14(H14A,H14B), C15(H15A,H15B), C7(H7A,H7B),
 C10(H10A,H10B), C11(H11A,H11B), C16(H16A,H16B), C18(H18A,H18B), C12(H12A,H12B),
  C17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C5(H5), C3(H3), C4(H4)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C13(H13A,H13B,H13C)
;
_shelx_res_checksum              22037
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'