#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:21:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180431 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/00/7210075.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7210075
loop_
_publ_author_name
'Szafrański, Marek'
'Jarek, Marcin'
_publ_section_title
;
 Origin of spontaneous polarization and reconstructive phase transition in
 guanidinium iodide
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4617
_journal_paper_doi               10.1039/c3ce26979e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C H6 I N3'
_chemical_formula_weight         186.99
_chemical_melting_point          460(5)
_chemical_name_common            'guanidinium iodide'
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.7315(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.23783(9)
_cell_length_b                   7.54922(14)
_cell_length_c                   6.98292(13)
_cell_measurement_temperature    360.0(1)
_cell_volume                     274.212(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      360.0(1)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Gemini A Ultra'
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0110
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6886
_diffrn_reflns_theta_full        32.09
_diffrn_reflns_theta_max         32.09
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    5.692
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysalisPro (Oxford Diffraction 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             172
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.347(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0260P)²+0.1009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0583
_reflns_number_gt                909
_reflns_number_total             999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26979e.txt
_cod_data_source_block           gi_htp_360
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7210075
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N 0.0826(6) 0.3974(5) 0.7131(4) 0.0959(10) Uani 1 1 d .
H1A H 0.0163 0.4971 0.7407 0.115 Uiso 1 1 calc R
H1B H 0.2179 0.3953 0.6542 0.115 Uiso 1 1 calc R
C1 C -0.0215(7) 0.2500 0.7605(5) 0.0580(7) Uani 1 2 d S
N2 N -0.2245(8) 0.2500 0.8490(6) 0.1067(17) Uani 1 2 d S
H2A H -0.2930 0.1513 0.8775 0.128 Uiso 0.50 1 calc PR
H2B H -0.2913 0.3487 0.8794 0.128 Uiso 0.50 1 calc PR
I2 I 0.57419(4) 0.7500 0.72666(3) 0.07136(16) Uani 1 2 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.099(2) 0.0799(19) 0.106(2) 0.0154(14) 0.0014(18) -0.0202(14)
C1 0.0555(15) 0.0643(18) 0.0545(15) 0.000 0.0082(12) 0.000
N2 0.073(2) 0.173(5) 0.079(2) 0.000 0.0309(18) 0.000
I2 0.0724(2) 0.0702(2) 0.0754(2) 0.000 0.02525(12) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 C1 N1 121.1(2) . 4_565
N2 C1 N1 121.1(2) . .
N1 C1 N1 117.9(4) 4_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.299(4) .
C1 N2 1.291(5) .
C1 N1 1.299(4) 4_565
