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_7031691
_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         'C28 H20 Bi2 N16 S4'
_chemical_formula_sum            'C30 H24 Bi2 N16 O0.5 S4'
_chemical_formula_weight         1162.85
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2013-11-22
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.9510(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.6264(3)
_cell_length_b                   6.72789(5)
_cell_length_c                   24.3264(2)
_cell_measurement_reflns_used    118225
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      31.9630
_cell_measurement_theta_min      3.1280
_cell_volume                     3845.98(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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      100.01(10)
_diffrn_detector_area_resol_mean 8.0951
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_details
;
  1 omega   60.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0421    0.0000   60.0000 27

  2 omega  -46.00   78.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0421    0.0000  -90.0000 124

  3 omega  -41.00   47.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0421  -38.0000 -150.0000 88

  4 omega   -4.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0421   77.0000   60.0000 98

  5 omega   -4.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0421   77.0000 -120.0000 98

  6 omega   19.00   77.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0421 -120.0000  -12.0000 58

  7 omega    7.00   56.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0421   57.0000 -180.0000 49

  8 omega    7.00   78.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0421   57.0000    0.0000 71

  9 omega  -19.00   66.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0421  -99.0000 -180.0000 85

 10 omega    2.00   66.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0421  -99.0000   60.0000 64

 11 omega  -44.00   28.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0421    0.0000   60.0000 72

 12 omega  -94.00   -1.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000  -38.0000  -60.0000 93

 13 omega  -52.00   46.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000   77.0000   60.0000 98

 14 omega  -92.00   -5.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000  -57.0000   60.0000 87

 15 omega  -42.00   45.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000   57.0000 -150.0000 87

 16 omega  -93.00    5.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000  -77.0000 -180.0000 98

 17 omega  -93.00    5.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000  -77.0000  -60.0000 98

 18 omega   35.00   99.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0421  178.0000  150.0000 64

 19 omega   -2.00   77.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0421 -120.0000  -12.0000 79

 20 omega   35.00   99.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0421  178.0000 -150.0000 64

 21 omega  -97.00  -35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000 -178.0000  150.0000 62

 22 omega   -4.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0421   77.0000  -60.0000 98

 23 omega   -4.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0421   77.0000 -150.0000 98

 24 omega   35.00   99.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0421  178.0000   60.0000 64

 25 omega  -20.00   66.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0421  -99.0000 -150.0000 86

 26 omega  -20.00   66.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0421  -99.0000  120.0000 86

 27 omega  -43.00   44.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0421  -57.0000 -150.0000 87

 28 omega    7.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0421   57.0000   30.0000 86

 29 omega   -4.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0421   77.0000   90.0000 98

 30 omega  -20.00   50.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0421  -99.0000  -90.0000 70

 31 omega  -46.00   47.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000   38.0000   60.0000 93

 32 omega  -95.00   48.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000  150.0000 143

 33 omega  -95.00   48.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000    0.0000 143

 34 omega  -95.00   48.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000  -60.0000 143

 35 omega  -95.00   48.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000  -90.0000 143

 36 omega  -95.00   48.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000 -150.0000 143

 37 omega  -95.00   48.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000 -120.0000 143

 38 omega  -97.00  -35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000 -178.0000 -120.0000 62

 39 omega  -95.00   48.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000  -30.0000 143

 40 omega  -61.00   49.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000   19.0000 -150.0000 110

 41 omega  -95.00   48.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000 -180.0000 143

 42 omega  -95.00   48.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000   30.0000 143

 43 omega  -95.00   48.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000   60.0000 143

 44 omega  -95.00   48.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000   90.0000 143

 45 omega  -95.00   48.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000  120.0000 143

 46 omega  -46.00   96.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.8858    0.0000    0.0000 142

 47 omega    6.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.8858   57.0000   60.0000 87

 48 omega  -46.00   96.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.8858    0.0000  -60.0000 142

 49 omega  -46.00   96.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.8858    0.0000  -90.0000 142

 50 omega  -46.00   96.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.8858    0.0000 -120.0000 142

 51 omega  -46.00   96.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.8858    0.0000 -150.0000 142

 52 omega  -46.00   96.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.8858    0.0000  -30.0000 142

 53 omega  -46.00   96.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.8858    0.0000 -180.0000 142

 54 omega    6.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.8858   57.0000  -90.0000 87

 55 omega  -46.00   96.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       24.8858    0.0000   30.0000 142
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0020492000
_diffrn_orient_matrix_UB_12      -0.0523440000
_diffrn_orient_matrix_UB_13      -0.0254396000
_diffrn_orient_matrix_UB_21      0.0045240000
_diffrn_orient_matrix_UB_22      0.0898686000
_diffrn_orient_matrix_UB_23      -0.0141480000
_diffrn_orient_matrix_UB_31      0.0297728000
_diffrn_orient_matrix_UB_32      -0.0172682000
_diffrn_orient_matrix_UB_33      0.0034650000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            241494
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         2.53
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.404
_exptl_absorpt_correction_T_max  0.668
_exptl_absorpt_correction_T_min  0.073
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.3625
_exptl_crystal_size_mid          0.1123
_exptl_crystal_size_min          0.0793
_refine_diff_density_max         2.757
_refine_diff_density_min         -1.684
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         5650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+23.7280P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0604
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5377
_reflns_number_total             5650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt01931h2.cif
_cod_data_source_block           compound6a
_cod_depositor_comments
'Adding full bibliography for 7031686--7031693.cif.'
_cod_original_cell_volume        3845.97(6)
_cod_original_formula_sum        'C30 H24 Bi2 N16 O0.50 S4'
_cod_database_code               7031691
_chemical_oxdiff_formula         'c33 h10 i n2 s2 bi S2'
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_shelx_res_checksum              8821
_shelxl_version_number           2013-2