#------------------------------------------------------------------------------
#$Date: 2016-04-05 19:04:22 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181655 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/84/7038411.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_7038411
loop_
_publ_author_name
'Mao, Chen-Yu'
'Liao, Wei-Qiang'
'Wang, Zhong-Xia'
'Li, Peng-Fei'
'Lv, Xing-Hui'
'Ye, Heng-Yun'
'Zhang, Yi'
_publ_section_title
;
 Structural characterization, phase transition and switchable dielectric
 behaviors in a new zigzag chain organic-inorganic hybrid compound:
 [C3H7NH3]2SbI5.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5229
_journal_page_last               5233
_journal_paper_doi               10.1039/c5dt04939c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'I4 Sb, 2(C3 H10 N), I'
_chemical_formula_sum            'C6 H20 I5 N2 Sb'
_chemical_formula_weight         876.50
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc1kbymg
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-22 deposited with the CCDC.
2016-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.645(11)
_cell_length_b                   8.386(5)
_cell_length_c                   29.60(2)
_cell_measurement_reflns_used    3407
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      2.604
_cell_volume                     3883(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            29348
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.604
_exptl_absorpt_coefficient_mu    9.349
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.998
_exptl_crystal_description       block
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.356
_refine_diff_density_min         -1.343
_refine_diff_density_rms         0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         3392
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0524P)²+335.7228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3066
_reflns_number_total             3407
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04939c2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038410--7038411.cif.
;
_cod_original_cell_volume        3884(4)
_cod_database_code               7038411
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C6 C 0.769(2) 0.340(5) 0.1853(9) 0.076(10) Uani 1 1 d . U
H6A H 0.7657 0.4380 0.1686 0.115 Uiso 1 1 calc R U
H6B H 0.7118 0.3045 0.1924 0.115 Uiso 1 1 calc R U
H6C H 0.7970 0.2604 0.1674 0.115 Uiso 1 1 calc R U
C3 C 0.7683(17) 0.250(4) 0.5659(8) 0.058(8) Uani 1 1 d . U
H3A H 0.7142 0.2042 0.5578 0.086 Uiso 1 1 calc R U
H3B H 0.7596 0.3334 0.5877 0.086 Uiso 1 1 calc R U
H3C H 0.8045 0.1693 0.5786 0.086 Uiso 1 1 calc R U
C5 C 0.8188(16) 0.367(3) 0.2293(9) 0.050(6) Uani 1 1 d . U
H5A H 0.8730 0.4179 0.2226 0.060 Uiso 1 1 calc R U
H5B H 0.7866 0.4369 0.2492 0.060 Uiso 1 1 calc R U
C2 C 0.8095(14) 0.317(3) 0.5251(7) 0.033(5) Uani 1 1 d . U
H2A H 0.7681 0.3833 0.5094 0.039 Uiso 1 1 calc R U
H2B H 0.8560 0.3860 0.5346 0.039 Uiso 1 1 calc R U
C1 C 0.8425(16) 0.201(3) 0.4938(8) 0.041(5) Uani 1 1 d . U
H1A H 0.8787 0.1277 0.5104 0.049 Uiso 1 1 calc R U
H1B H 0.7948 0.1405 0.4818 0.049 Uiso 1 1 calc R U
C4 C 0.8340(15) 0.211(3) 0.2522(8) 0.040(5) Uani 1 1 d . U
H4A H 0.8658 0.1401 0.2325 0.048 Uiso 1 1 calc R U
H4B H 0.7801 0.1607 0.2598 0.048 Uiso 1 1 calc R U
N2 N 0.8851(16) 0.246(3) 0.2948(7) 0.061(7) Uani 1 1 d . U
H2C H 0.8626 0.3303 0.3088 0.092 Uiso 1 1 calc R U
H2D H 0.9391 0.2672 0.2874 0.092 Uiso 1 1 calc R U
H2E H 0.8834 0.1620 0.3130 0.092 Uiso 1 1 calc R U
N1 N 0.8917(10) 0.265(2) 0.4557(6) 0.030(4) Uani 1 1 d . U
H1C H 0.8566 0.2842 0.4327 0.045 Uiso 1 1 calc R U
H1D H 0.9309 0.1939 0.4473 0.045 Uiso 1 1 calc R U
H1E H 0.9173 0.3549 0.4640 0.045 Uiso 1 1 calc R U
Sb1 Sb 0.58595(8) 0.25165(15) 0.37503(5) 0.0226(3) Uani 1 1 d . U
I1 I 0.75529(9) 0.49498(16) 0.37353(5) 0.0305(4) Uani 1 1 d . .
I4 I 0.46407(9) 0.00346(16) 0.36953(5) 0.0334(4) Uani 1 1 d . U
I2 I 0.58516(10) 0.2836(2) 0.27423(5) 0.0371(4) Uani 1 1 d . U
I5 I 0.47272(9) 0.51940(16) 0.38046(5) 0.0312(4) Uani 1 1 d . U
I3 I 0.58342(9) 0.22859(18) 0.47585(5) 0.0327(4) Uani 1 1 d . U
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'
Sb Sb -0.5866 1.5461 '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
C4 C5 C6 110(2)
C1 C2 C3 115(2)
N1 C1 C2 116(2)
C5 C4 N2 107(2)
I4 Sb1 I5 99.39(8)
I4 Sb1 I3 90.05(6)
I5 Sb1 I3 89.23(5)
I4 Sb1 I2 90.32(6)
I5 Sb1 I2 89.04(6)
I3 Sb1 I2 178.26(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C6 C5 1.54(4)
C3 C2 1.48(3)
C5 C4 1.49(3)
C2 C1 1.44(3)
C1 N1 1.47(3)
C4 N2 1.52(3)
Sb1 I4 2.827(2)
Sb1 I5 2.865(2)
Sb1 I3 2.991(3)
Sb1 I2 2.996(3)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2C I1 0.89 2.90 3.73(3) 156.2 .
N2 H2D I2 0.89 2.93 3.75(3) 154.6 6_656
N2 H2E I1 0.89 3.14 3.83(2) 136.1 8_755
N2 H2E I5 0.89 3.24 3.87(2) 130.3 8_755
N1 H1C I1 0.89 2.95 3.767(18) 153.5 .
N1 H1D I5 0.89 2.89 3.701(17) 152.9 8_755
N1 H1E I3 0.89 3.15 3.954(18) 150.8 8_765
