A step closer to the binary: the [Bi6I20](2-) anion.
Heine, Johanna; Dalton transactions (Cambridge, England : 2003) 44 (2015) 10069–10077; doi:10.1039/c5dt00813a

data_7034885
_publ_section_title
;
 A step closer to the binary: the [Bi6I20](2-) anion.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10069
_journal_page_last               10077
_journal_paper_doi               10.1039/c5dt00813a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'Bi8 I28, 4(C24 H30 N2 Na O6), 6(C2 H3 N)'
_chemical_formula_sum            'C108 H138 Bi8 I28 N14 Na4 O24'
_chemical_formula_weight         7333.32
_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   geom
_audit_creation_date             2015-03-19
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-04-02 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                85.620(3)
_cell_angle_beta                 88.702(3)
_cell_angle_gamma                74.572(3)
_cell_formula_units_Z            1
_cell_length_a                   13.7807(6)
_cell_length_b                   14.9735(7)
_cell_length_c                   23.0161(9)
_cell_measurement_reflns_used    3389
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      1.48
_cell_volume                     4564.7(3)
_computing_data_collection       'STOE X-AREA'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       'area detetor, \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1285
_diffrn_reflns_av_unetI/netI     0.1544
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49426
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.790
_diffrn_reflns_theta_min         1.415
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.480
_exptl_absorpt_correction_T_max  0.4112
_exptl_absorpt_correction_T_min  0.1531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.668
_exptl_crystal_description       plate
_exptl_crystal_F_000             3268
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.004
_refine_diff_density_max         3.118
_refine_diff_density_min         -4.478
_refine_diff_density_rms         0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         19279
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.831
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9545
_reflns_number_total             19279
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00813a2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
'Adding full bibliography for 7034884--7034887.cif.'
_cod_database_code               7034885
_shelx_estimated_absorpt_t_max   0.952
_shelx_estimated_absorpt_t_min   0.212
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C27) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C34(H34A,H34B), C21(H21A,H21B), C19(H19A,H19B), C22(H22A,
 H22B), C32(H32A,H32B), C31(H31A,H31B), C33(H33A,H33B), C23(H23A,H23B), C7(H7A,
 H7B), C18(H18A,H18B), C20(H20A,H20B), C17(H17A,H17B), C10(H10A,H10B), C8(H8A,
 H8B), C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C39(H39), C2(H2), C37(H37), C14(H14), C26(H26), C38(H38), C29(H29),
 C36(H36), C15(H15), C3(H3), C5(H5), C12(H12), C13(H13), C4(H4), C28(H28)
3.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C46(H46A,H46B,H46C), C44(H44A,H44B,
 H44C), C42(H42A,H42B,H42C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'