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_7701109
_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_moiety         'Bi2 Br9, 3(C H5 N2)'
_chemical_formula_sum            'C12 H60 Bi8 Br36 N24'
_chemical_formula_weight         5089.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-06-04 deposited with the CCDC.    2019-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.96(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   14.512(5)
_cell_length_b                   8.525(3)
_cell_length_c                   19.444(7)
_cell_measurement_reflns_used    1224
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.47
_cell_measurement_theta_min      3.15
_cell_volume                     2382.3(15)
_computing_cell_refinement       'CrysAlisPro 1.171.40.8b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisCCD '
_computing_data_reduction        'CrysAlisPro 1.171.40.8b (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS (Sheldrick, 2018)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'KUMA KM4 with Sapphire CCD detector'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1345
_diffrn_reflns_av_unetI/netI     0.1786
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11931
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.902
_exptl_absorpt_coefficient_mu    29.847
_exptl_absorpt_correction_T_max  0.184
_exptl_absorpt_correction_T_min  0.051
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.8b (Rigaku Oxford Diffraction, 2018)
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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.547
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         7.389
_refine_diff_density_min         -2.729
_refine_diff_density_rms         0.666
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         5146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.2111
_refine_ls_R_factor_gt           0.1187
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1378P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2719
_refine_ls_wR_factor_ref         0.3218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2520
_reflns_number_total             5146
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02916h3.cif
_cod_data_source_block           forbbibr1a
_cod_depositor_comments
'Adding full bibliography for 7701109--7701113.cif.'
_cod_database_code               7701109
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              36648