Synthesis, structural and photo-physical studies of bismuth(iii) complexes with Janus scorpionate and co-ligands.
Imran, Muhammad; Mix, Andreas; Neumann, Beate; Stammler, Hans-Georg; Monkowius, Uwe; Bleckenwegner, Petra; Mitzel, Norbert W.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 10956–10968; doi:10.1039/c4dt00668b

data_7030983
_publ_section_title
;
 Synthesis, structural and photo-physical studies of bismuth(iii)
 complexes with Janus scorpionate and co-ligands.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10956
_journal_page_last               10968
_journal_paper_doi               10.1039/c4dt00668b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C19 H18 B Bi Cl2 N8 S6, C2 H3 N'
_chemical_formula_sum            'C21 H21 B Bi Cl2 N9 S6'
_chemical_formula_weight         882.52
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2013-10-10
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                93.4539(19)
_cell_angle_beta                 99.5573(19)
_cell_angle_gamma                99.4185(18)
_cell_formula_units_Z            2
_cell_length_a                   8.98994(20)
_cell_length_b                   11.7912(3)
_cell_length_c                   15.1964(4)
_cell_measurement_reflns_used    22829
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.0360
_cell_measurement_theta_min      3.3690
_cell_volume                     1560.74(7)
_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      100.01(10)
_diffrn_detector_area_resol_mean 5.3114
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_details
;
  1 omega  -91.00  -58.00   1.0000    5.8100
omega____ theta____ kappa____ phi______ frames
    -      -16.7672  155.0000   24.4232 33

  2 omega  -90.00  -63.00   1.0000    5.8100
omega____ theta____ kappa____ phi______ frames
    -      -16.7672  153.0000 -129.2567 27

  3 omega  -76.00  -49.00   1.0000    5.8100
omega____ theta____ kappa____ phi______ frames
    -      -16.7672  133.0000  161.2132 27

  4 omega  -51.00   43.00   1.0000    5.8100
omega____ theta____ kappa____ phi______ frames
    -       17.3922  -57.0000    0.0000 94

  5 omega  -49.00   29.00   1.0000    5.8100
omega____ theta____ kappa____ phi______ frames
    -       17.3922  -57.0000 -150.0000 78

  6 omega   36.00   82.00   1.0000    5.8100
omega____ theta____ kappa____ phi______ frames
    -       17.3922  178.0000   30.0000 46

  7 omega   -8.00   86.00   1.0000    5.8100
omega____ theta____ kappa____ phi______ frames
    -       17.3922   57.0000  150.0000 94

  8 omega  -53.00   38.00   1.0000    5.8100
omega____ theta____ kappa____ phi______ frames
    -       17.3922  -37.0000   90.0000 91

  9 omega   -4.00   86.00   1.0000    5.8100
omega____ theta____ kappa____ phi______ frames
    -       17.3922   57.0000  -90.0000 90

 10 omega   -5.00   89.00   1.0000    5.8100
omega____ theta____ kappa____ phi______ frames
    -       17.3922   77.0000    0.0000 94

 11 omega  -13.00   83.00   1.0000    5.8100
omega____ theta____ kappa____ phi______ frames
    -       17.3922   77.0000  -30.0000 96
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0220216000
_diffrn_orient_matrix_UB_12      0.0087074000
_diffrn_orient_matrix_UB_13      -0.0457733000
_diffrn_orient_matrix_UB_21      -0.0732360000
_diffrn_orient_matrix_UB_22      -0.0335803000
_diffrn_orient_matrix_UB_23      -0.0004631000
_diffrn_orient_matrix_UB_31      -0.0275453000
_diffrn_orient_matrix_UB_32      0.0504478000
_diffrn_orient_matrix_UB_33      0.0127751000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36667
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         2.663
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.252
_exptl_absorpt_correction_T_max  1.014
_exptl_absorpt_correction_T_min  0.731
_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    1.878
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.1469
_exptl_crystal_size_mid          0.1261
_exptl_crystal_size_min          0.0646
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         9107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0197
_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^)+(0.0147P)^2^+0.6797P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0406
_refine_ls_wR_factor_ref         0.0414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8612
_reflns_number_total             9107
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt00668b7.cif
_cod_data_source_block           compound7
_cod_depositor_comments
;Adding full bibliography for 7030979--7030984.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1560.74(6)
_cod_database_code               7030983
_chemical_oxdiff_formula         'C10 H10 B Bi N'
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_shelx_hkl_checksum              9160
_shelx_res_checksum              4016
_shelxl_version_number           2013-2