Tris(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-hexaethylguanidinium) dodecaiodidotribismuthate(III)
Tiritiris, Ioannis; Knobloch, Georg; Saur, Stefan; Kantlehner, Willi; IUCrData 1 (2016) x160391–; doi:10.1107/S2414314616003916

data_1542878
_publ_section_title
;
 Tris(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-hexaethylguanidinium)
 dodecaiodidotribismuthate(III)
;
_journal_coeditor_code           PK4002
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160391
_journal_paper_doi               10.1107/S2414314616003916
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '(C13 H30 N3)3 [Bi3 I12]'
_chemical_formula_moiety         '3(C13 H30 N3 +), Bi3 I12 3-'
_chemical_formula_sum            'C39 H90 Bi3 I12 N9'
_chemical_formula_weight         2834.94
_chemical_name_systematic
'Tris(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-hexaethylguanidinium) dodecaiodidotribismuthate(III)'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.7962(11)
_cell_length_b                   18.7962(11)
_cell_length_c                   36.666(2)
_cell_measurement_reflns_used    67733
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.528
_cell_measurement_theta_min      1.369
_cell_volume                     11218.5(11)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       '\f scans, and \w scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            67733
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.528
_diffrn_reflns_theta_min         1.369
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.025
_exptl_absorpt_correction_T_max  0.2877
_exptl_absorpt_correction_T_min  0.1096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7632
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.816
_refine_diff_density_min         -1.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         7602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0142P)^2^+2.3873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0383
_refine_ls_wR_factor_ref         0.0417
_reflns_number_gt                6037
_reflns_number_total             7602
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            pk4002sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        11218.5(17)
_cod_database_code               1542878
_shelx_hkl_checksum              84430
_shelx_res_checksum              33859
_cod_database_fobs_code 1542878