Steric hindrance effects in tripodal ligands for extraction and back-extraction of Ag+
Hiruta, Yuki; Watanabe, Takafumi; Nakamura, Etsuko; Iwasawa, Naoko; Sato, Hiroyasu; Hamada, Kensaku; Citterio, Daniel; Suzuki, Koji; RSC Advances 4 (2014) 9791–; doi:10.1039/c3ra45700a

data_7239398
_publ_section_title
;
 Steric hindrance effects in tripodal ligands for extraction and
 back-extraction of Ag+
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              9791
_journal_paper_doi               10.1039/c3ra45700a
_journal_volume                  4
_journal_year                    2014
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C30 H39 Ag Cl N O4 S3'
_chemical_formula_sum            'C30 H39 Ag Cl N O4 S3'
_chemical_formula_weight         717.14
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            3
_cell_length_a                   15.5989(17)
_cell_length_b                   15.5989(17)
_cell_length_c                   11.1271(9)
_cell_measurement_reflns_used    11563
_cell_measurement_temperature    93
_cell_measurement_theta_max      29.80
_cell_measurement_theta_min      6.30
_cell_volume                     2344.8(4)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10778
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         6.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1110.00
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.64
_refine_diff_density_min         -1.93
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1484 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.52(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2996
_refine_ls_number_restraints     218
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0881P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                2996
_reflns_number_total             2996
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3ra45700a.txt
_cod_data_source_block           try2_1_twin
_cod_original_sg_symbol_H-M      'R 3:H'
_cod_database_code               7239398