Structure‒property relationships in hybrid (C3H5N2)3[Sb2I9] and (C3H5N2)3[Bi2I9] isomorphs
Węcławik, M.; Gągor, A.; Jakubas, R.; Piecha-Bisiorek, A.; Medycki, W.; Baran, J.; Zieliński, P.; Gałązka, M.; Inorganic Chemistry Frontiers 3 (2016) 1306–; doi:10.1039/C6QI00260A

data_4349513
_publ_section_title
;
 Structure--property relationships in hybrid (C3H5N2)3[Sb2I9] and
 (C3H5N2)3[Bi2I9] isomorphs
;
_journal_issue                   10
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1306
_journal_paper_doi               10.1039/C6QI00260A
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'C9 H15 Bi2 I9 N6'
_chemical_formula_weight         1767.33
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-07-17 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.2914(9)
_cell_length_b                   9.2914(9)
_cell_length_c                   22.503(3)
_cell_measurement_reflns_used    1246
_cell_measurement_temperature    350(2)
_cell_measurement_theta_max      29.8671
_cell_measurement_theta_min      2.6840
_cell_volume                     1682.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      350(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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    0.025
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13217
_diffrn_reflns_theta_full        23.53
_diffrn_reflns_theta_max         23.53
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    18.711
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         520
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                156
_reflns_number_total             520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00260a3.cif
_cod_data_source_block           350K_Im3Bi2I9
_cod_original_sg_symbol_H-M      P63/mmc
_cod_database_code               4349513