The stability of mercaptobenzothiazole based soft scorpionate complexes.
Rajasekharan-Nair, Rajeev; Moore, Dean; Kennedy, Alan R.; Reglinski, John; Spicer, Mark D.; Inorganic chemistry 53 (2014) 10276–10282; doi:10.1021/ic5013236

data_4341505
_publ_section_title
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 The stability of mercaptobenzothiazole based soft scorpionate complexes.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10276
_journal_page_last               10282
_journal_paper_doi               10.1021/ic5013236
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C21 H13 B Bi I3 N3 S6,C16 H36 N,C3 H7 N O'
_chemical_formula_sum            'C40 H56 B Bi I3 N5 O S6'
_chemical_formula_weight         1415.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
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_audit_creation_date             2013-09-12T11:07:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                83.541(4)
_cell_angle_beta                 87.005(3)
_cell_angle_gamma                78.366(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0704(4)
_cell_length_b                   10.7107(6)
_cell_length_c                   24.3308(10)
_cell_measurement_reflns_used    4447
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.1966
_cell_measurement_theta_min      3.0265
_cell_volume                     2552.9(2)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
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        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0328492
_diffrn_orient_matrix_UB_12      0.0055379
_diffrn_orient_matrix_UB_13      -0.0264258
_diffrn_orient_matrix_UB_21      -0.0147891
_diffrn_orient_matrix_UB_22      -0.0594624
_diffrn_orient_matrix_UB_23      -0.0053237
_diffrn_orient_matrix_UB_31      -0.0622754
_diffrn_orient_matrix_UB_32      0.0325296
_diffrn_orient_matrix_UB_33      -0.0116291
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_unetI/netI     0.2153
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20641
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    5.548
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.96846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.0824
_exptl_crystal_size_min          0.0328
_refine_diff_density_max         1.854
_refine_diff_density_min         -2.147
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         10554
_refine_ls_number_restraints     468
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                5419
_reflns_number_total             10554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5013236_si_002.cif
_cod_data_source_block           raj_bi2013
_cod_database_code               4341505