The first bona-fide sodium complex of hydrotris(methimazolyl)borate: an example of sodium exhibiting a preference for sulfur over oxygen.
Biernat, Anne; Schwalbe, Matthias; Wallace, Dawn; Reglinski, John; Spicer, Mark D.; Dalton transactions (Cambridge, England : 2003)  (2007) 2242–2244; doi:10.1039/b705161c

data_7005756
_publ_section_title
;
 The first bona-fide sodium complex of hydrotris(methimazolyl)borate:
 an example of sodium exhibiting a preference for sulfur over oxygen.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2242
_journal_page_last               2244
_journal_paper_doi               10.1039/b705161c
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C27 H52 B2 N13 Na2 O7.50 S6'
_chemical_formula_sum            'C27 H52 B2 N13 Na2 O7.5 S6'
_chemical_formula_weight         938.78
_chemical_name_common            'NaTm from DMF/Et2O'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-08-04T10:56:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                73.545(5)
_cell_angle_beta                 70.608(5)
_cell_angle_gamma                78.101(5)
_cell_formula_units_Z            2
_cell_length_a                   11.664(5)
_cell_length_b                   14.087(5)
_cell_length_c                   15.255(5)
_cell_measurement_reflns_used    9542
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     2250.0(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.88216E-2
_diffrn_orient_matrix_UB_12      -0.383294E-1
_diffrn_orient_matrix_UB_13      -0.484101E-1
_diffrn_orient_matrix_UB_21      -0.772605E-1
_diffrn_orient_matrix_UB_22      -0.291204E-1
_diffrn_orient_matrix_UB_23      0.403103E-1
_diffrn_orient_matrix_UB_31      -0.484101E-1
_diffrn_orient_matrix_UB_32      0.569869E-1
_diffrn_orient_matrix_UB_33      -0.337307E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19385
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.03
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.38
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         10271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.5824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                8037
_reflns_number_total             10271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b705161c.txt
_cod_data_source_block           ann2
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C27 H52 B2 N13 Na2 O7.50 S6'
_cod_database_code               7005756