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_4349511
_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 I9 N6 Sb2'
_chemical_formula_weight         1592.89
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9215(7)
_cell_length_b                   16.9118(10)
_cell_length_c                   22.3716(15)
_cell_measurement_reflns_used    2875
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.3817
_cell_measurement_theta_min      3.0138
_cell_volume                     3375.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18024
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    9.841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1751
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+2.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.2327
_reflns_number_gt                697
_reflns_number_total             1751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00260a3.cif
_cod_data_source_block           298K_Im3Sb2I9
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               4349511