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_7031690
_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         'C14 H23 B2 Bi N24 O2 S6'
_chemical_formula_sum            'C14 H23 B2 Bi N24 O2 S6'
_chemical_formula_weight         982.52
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2013-08-01
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.4135(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5137(3)
_cell_length_b                   11.80455(11)
_cell_length_c                   19.3087(2)
_cell_measurement_reflns_used    75298
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.4300
_cell_measurement_theta_min      3.2790
_cell_volume                     3645.50(9)
_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
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 5.3114
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9759
_diffrn_measurement_details
;
  1 omega  -89.00  -64.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  152.0000   34.4160 25

  2 omega  -23.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235   19.0000   30.0000 78

  3 omega   18.00   47.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485   38.0000  -60.0000 29

  4 omega  -11.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485   77.0000   30.0000 97

  5 omega   -4.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485   57.0000  150.0000 90

  6 omega   55.00   89.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485   38.0000  -60.0000 34

  7 omega    7.00   77.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485 -133.0000  109.8304 70

  8 omega  -50.00   37.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -38.0000  120.0000 87

  9 omega  -20.00   56.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -99.0000 -120.0000 76

 10 omega   -7.00   83.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485   57.0000  -90.0000 90

 11 omega   16.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485 -153.0000   13.7306 75

 12 omega  -74.00  -27.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  130.0000  137.5764 47

 13 omega  -85.00    8.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  -57.0000 -180.0000 93

 14 omega  -38.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235   38.0000  120.0000 92

 15 omega  -71.00  -23.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  125.0000  -58.6215 48

 16 omega  -88.00   13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  -77.0000   60.0000 101

 17 omega  -38.00   15.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  -84.0000  -96.0000 53

 18 omega   -3.00   89.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485   38.0000   30.0000 92

 19 omega   35.00  101.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485  178.0000  -90.0000 66

 20 omega  -51.00   43.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485  -57.0000  -90.0000 94

 21 omega  -94.00   16.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  -19.0000  120.0000 110

 22 omega  -75.00  -27.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  131.0000  -25.8039 48

 23 omega  -75.00  -27.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  131.0000 -147.9806 48

 24 omega  -86.00  -35.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  148.0000   80.1268 51

 25 omega  -88.00   13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  -77.0000   90.0000 101

 26 omega  -88.00    4.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  -38.0000  -90.0000 92

 27 omega  -38.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235   38.0000  -90.0000 92

 28 omega  -75.00  -27.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9235  131.0000 -164.5388 48

 29 omega    7.00   77.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485 -133.0000  109.8304 70

 30 omega   16.00   41.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5485 -153.0000   13.7306 25
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0177721000
_diffrn_orient_matrix_UB_12      -0.0230153000
_diffrn_orient_matrix_UB_13      0.0267846000
_diffrn_orient_matrix_UB_21      -0.0403545000
_diffrn_orient_matrix_UB_22      0.0163125000
_diffrn_orient_matrix_UB_23      -0.0200968000
_diffrn_orient_matrix_UB_31      -0.0047129000
_diffrn_orient_matrix_UB_32      -0.0530589000
_diffrn_orient_matrix_UB_33      -0.0178131000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            240962
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.86
_diffrn_reflns_theta_min         2.78
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.236
_exptl_absorpt_correction_T_max  1.267
_exptl_absorpt_correction_T_min  0.253
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.3357
_exptl_crystal_size_mid          0.2227
_exptl_crystal_size_min          0.0362
_refine_diff_density_max         1.436
_refine_diff_density_min         -2.345
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         10616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0394P)^2^+10.7679P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9338
_reflns_number_total             10616
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt01931h2.cif
_cod_data_source_block           compound5
_cod_depositor_comments
'Adding full bibliography for 7031686--7031693.cif.'
_cod_database_code               7031690
_chemical_oxdiff_formula         'C8 H8 B Bi N12 o2 S3'
_chemical_oxdiff_usercomment     'V.Nr. 340 '
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_shelx_res_checksum              51810
_shelxl_version_number           2013-2