Sodium thioether macrocyclic chemistry: remarkable homoleptic octathia coordination to Na(+).
Champion, Martin J. D.; Dyke, John M.; Levason, William; Light, Mark E.; Pugh, David; Bhakhoa, Hanusha; Rhyman, Lydia; Ramasami, Ponnadurai; Reid, Gillian; Inorganic chemistry 54 (2015) 2497–2499; doi:10.1021/acs.inorgchem.5b00156

data_4346068
_publ_section_title
;
 Sodium thioether macrocyclic chemistry: remarkable homoleptic octathia
 coordination to Na(+).
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2497
_journal_page_last               2499
_journal_paper_doi               10.1021/acs.inorgchem.5b00156
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C14 H28 Na O2 S3, C32 H12 B F24'
_chemical_formula_sum            'C46 H40 B F24 Na O2 S3'
_chemical_formula_weight         1210.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                102.501(5)
_cell_angle_beta                 102.215(6)
_cell_angle_gamma                92.001(4)
_cell_formula_units_Z            2
_cell_length_a                   12.3957(17)
_cell_length_b                   12.4121(17)
_cell_length_c                   19.061(3)
_cell_measurement_reflns_used    11520
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      35.4
_cell_measurement_theta_min      1.7
_cell_volume                     2788.3(7)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 RX
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device
;
Crystal Goniometer
;
_diffrn_measurement_device_type
;
Rigaku RAXIS conversion
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.1058
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25627
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.098
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.327
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         9811
_refine_ls_number_restraints     1658
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.1511
_refine_ls_R_factor_gt           0.1103
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2956
_refine_ls_wR_factor_ref         0.3647
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6231
_reflns_number_total             9811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00156_si_002.cif
_cod_data_source_block           '[Na([9]aneS3)(thf)2][BArF]'
_cod_database_code               4346068
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.965
_shelxl_version_number           2013-4
_shelx_res_checksum              96696
_shelx_hkl_checksum              58211