Reversible dynamic isomerism change in the solid state, from Bi(4)I(16) clusters to BiI(4) 1D chains in l-cystine based hybrids: templating effect of cations in iodobismuthate network formation.
Bi, Wenhua; Mercier, Nicolas; Chemical communications (Cambridge, England)  (2008) 5743–5745; doi:10.1039/b812588k

data_7103534
_publ_section_title
;
 Reversible dynamic isomerism change in the solid state, from
 Bi(4)I(16) clusters to BiI(4) 1D chains in l-cystine based hybrids:
 templating effect of cations in iodobismuthate network formation.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5743
_journal_page_last               5745
_journal_paper_doi               10.1039/b812588k
_journal_year                    2008
_chemical_absolute_configuration syn
_chemical_formula_moiety         'Bi2 I8, C6 H14 N2 O4 S2'
_chemical_formula_sum            'C6 H14 Bi2 I8 N2 O4 S2'
_chemical_formula_weight         1675.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.317(3)
_cell_length_b                   7.763(2)
_cell_length_c                   15.223(3)
_cell_measurement_reflns_used    18746
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      3.5
_cell_volume                     1453.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker KappaCCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48600
_diffrn_reflns_theta_full        30.5
_diffrn_reflns_theta_max         30.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    20.743
_exptl_absorpt_correction_T_max  0.296
_exptl_absorpt_correction_T_min  0.136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.46
_refine_diff_density_min         -1.33
_refine_diff_density_rms         0.258
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.022(5)
_refine_ls_extinction_coef       0.00026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         8773
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.077
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+15.5808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.072
_refine_ls_wR_factor_ref         0.082
_reflns_number_gt                6611
_reflns_number_total             8773
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812588k.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'p 21'
_cod_database_code               7103534