Symmetry breaking structural phase transitions, dielectric properties and molecular motions of formamidinium cations in 1D and 2D hybrid compounds: (NH<sub>2</sub>CHNH<sub>2</sub>)<sub>3</sub>[Bi<sub>2</sub>Cl<sub>9</sub>] and (NH<sub>2</sub>CHNH<sub>2</sub>)<sub>3</sub>[Bi<sub>2</sub>Br<sub>9</sub>].
Mencel, K.; Starynowicz, P.; Siczek, M.; Piecha-Bisiorek, A; Jakubas, R.; Medycki, W.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 14829–14838; doi:10.1039/c9dt02916h

data_7701110
_publ_section_title
;
 Symmetry breaking structural phase transitions, dielectric properties and
 molecular motions of formamidinium cations in 1D and 2D hybrid compounds:
 (NH<sub>2</sub>CHNH<sub>2</sub>)<sub>3</sub>[Bi<sub>2</sub>Cl<sub>9</sub>]
 and
 (NH<sub>2</sub>CHNH<sub>2</sub>)<sub>3</sub>[Bi<sub>2</sub>Br<sub>9</sub>].
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14829
_journal_page_last               14838
_journal_paper_doi               10.1039/c9dt02916h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C3 H15 Bi2 Cl9 N6'
_chemical_formula_weight         872.22
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-06-04 deposited with the CCDC.    2019-09-09 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                   21.480(19)
_cell_length_b                   7.668(5)
_cell_length_c                   13.332(7)
_cell_measurement_reflns_used    3133
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      28.7328
_cell_measurement_theta_min      2.8086
_cell_volume                     2196(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      230(2)
_diffrn_detector_area_resol_mean 8.3359
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9022
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.85
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    17.098
_exptl_absorpt_correction_T_max  0.229
_exptl_absorpt_correction_T_min  0.069
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1576
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.3694
_exptl_crystal_size_mid          0.1852
_exptl_crystal_size_min          0.1059
_refine_diff_density_max         2.265
_refine_diff_density_min         -1.861
_refine_diff_density_rms         0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2598
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                1561
_reflns_number_total             2598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt02916h3.cif
_cod_data_source_block           form1
_cod_depositor_comments
'Adding full bibliography for 7701109--7701113.cif.'
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7701110