Boron-centered soft ligands based on tetrazole units and their complexes with sodium, potassium and bismuth ions.
Imran, Muhammad; Mix, Andreas; Neumann, Beate; Stammler, Hans-Georg; Monkowius, Uwe; Bleckenwegner, Petra; Mitzel, Norbert W.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14737–14748; doi:10.1039/c4dt01931h

data_7031688
_publ_section_title
;
 Boron-centered soft ligands based on tetrazole units and their complexes
 with sodium, potassium and bismuth ions.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14737
_journal_page_last               14748
_journal_paper_doi               10.1039/c4dt01931h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C4 H8 B N8 S2, K'
_chemical_formula_sum            'C4 H8 B K N8 S2'
_chemical_formula_weight         282.21
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2013-09-24
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.23114(12)
_cell_length_b                   17.5695(3)
_cell_length_c                   8.60830(15)
_cell_measurement_reflns_used    26421
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      32.6700
_cell_measurement_theta_min      4.3050
_cell_volume                     1093.66(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 5.3114
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9973
_diffrn_measurement_details
;
  1 omega  -84.00    8.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  -57.0000  120.0000 92

  2 omega  -90.00  -63.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  153.0000 -119.5911 27

  3 omega  -75.00  -39.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  131.0000   29.0897 36

  4 omega  -59.00   33.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -19.0000   60.0000 92

  5 omega    1.00   86.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485   38.0000   30.0000 85

  6 omega   -2.00   77.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485   38.0000  -60.0000 79

  7 omega  -51.00   40.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -57.0000  -90.0000 91

  8 omega  -12.00   56.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -99.0000 -150.0000 68

  9 omega  -38.00   37.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -38.0000  -30.0000 75

 10 omega   -9.00   83.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485   77.0000   60.0000 92

 11 omega  -88.00   13.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  -77.0000    0.0000 101

 12 omega  -75.00  -27.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  131.0000 -171.7148 48

 13 omega  -88.00    4.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  -38.0000 -150.0000 92

 14 omega -101.00  -55.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  178.0000   30.0000 46

 15 omega  -16.00   95.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485   19.0000 -150.0000 111

 16 omega   35.00  101.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485  178.0000  -90.0000 66

 17 omega  -20.00   56.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -99.0000   30.0000 76

 18 omega  -53.00   38.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -38.0000 -150.0000 91

 19 omega  -91.00  -40.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  156.0000   93.6202 51

 20 omega  -74.00  -27.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  130.0000  -26.7999 47

 21 omega  -38.00   54.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235   38.0000   90.0000 92

 22 omega  -86.00  -35.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  148.0000  -88.7192 51

 23 omega  -85.00    8.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  -57.0000   30.0000 93

 24 omega  -75.00  -27.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  131.0000   29.0897 48

 25 omega  -13.00   89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485   77.0000    0.0000 102

 26 omega  -54.00   48.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -77.0000 -180.0000 102

 27 omega  -90.00  -61.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  153.0000  -17.7573 29
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0802645000
_diffrn_orient_matrix_UB_12      -0.0231811000
_diffrn_orient_matrix_UB_13      0.0020245000
_diffrn_orient_matrix_UB_21      0.0302868000
_diffrn_orient_matrix_UB_22      -0.0161976000
_diffrn_orient_matrix_UB_23      0.0710904000
_diffrn_orient_matrix_UB_31      -0.0475727000
_diffrn_orient_matrix_UB_32      0.0288088000
_diffrn_orient_matrix_UB_33      0.0416054000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0083
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            59018
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.022
_diffrn_reflns_theta_min         3.046
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  1.045
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       needle
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.1311
_exptl_crystal_size_mid          0.0492
_exptl_crystal_size_min          0.0459
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0137P)^2^+1.0286P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1560
_reflns_number_total             1592
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt01931h2.cif
_cod_data_source_block           compound2b
_cod_depositor_comments
'Adding full bibliography for 7031686--7031693.cif.'
_cod_original_cell_volume        1093.67(3)
_cod_database_code               7031688
_chemical_oxdiff_formula         'C6 H10 N12 K S3'
_chemical_oxdiff_usercomment     'Vers.Nr. 253'
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_shelx_res_checksum              89932
_shelxl_version_number           2013-2