Formamidinium iodide: crystal structure and phase transitions
Petrov, Andrey A.; Goodilin, Eugene A.; Tarasov, Alexey B.; Lazarenko, Vladimir A.; Dorovatovskii, Pavel V.; Khrustalev, Victor N.; Acta Crystallographica Section E 73 (2017) 569–572; doi:10.1107/S205698901700425X

data_2242096
_publ_section_title
;
 Formamidinium iodide: crystal structure and phase transitions
;
_journal_coeditor_code           LH5840
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              569
_journal_page_last               572
_journal_paper_doi               10.1107/S205698901700425X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C H5 N2 +, I -'
_chemical_formula_moiety         'C H5 N2 +, I -'
_chemical_formula_sum            'C H5 I N2'
_chemical_formula_weight         171.97
_chemical_name_systematic
;
Formamidinium iodide
;
_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   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2015
_cell_angle_alpha                90
_cell_angle_beta                 98.06(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8211(6)
_cell_length_b                   13.776(3)
_cell_length_c                   7.0113(10)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.0
_cell_measurement_theta_min      4.0
_cell_volume                     461.06(14)
_computing_cell_refinement
;
iMosflm (Battye <i>et al.</i>,  2011)
;
_computing_data_collection
;
Marccd (Doyle, 2011)
;
_computing_data_reduction
;
iMosflm (Battye <i>et al.</i>,  2011)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.96990
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5111
_diffrn_reflns_theta_full        35.587
_diffrn_reflns_theta_max         38.506
_diffrn_reflns_theta_min         4.037
_exptl_absorpt_coefficient_mu    15.384
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Scala; Evans, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.477
_exptl_crystal_description       prism
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.913
_refine_ls_extinction_coef       0.0064(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0388
_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^)+0.7865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                894
_reflns_number_total             949
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5840sup1.cif
_cod_data_source_block           I
_cod_database_code               2242096
_cod_database_fobs_code          2242096
_shelx_estimated_absorpt_t_min   0.442
_shelx_estimated_absorpt_t_max   0.641
_shelx_hkl_checksum              48725
_shelx_res_checksum              20789
_shelxl_version_number           2014/6