#------------------------------------------------------------------------------
#$Date: 2016-04-05 19:04:22 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181655 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/84/7038410.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_7038410
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           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc1kbylf
_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            4
_cell_length_a                   14.640(12)
_cell_length_b                   16.039(16)
_cell_length_c                   8.430(8)
_cell_measurement_reflns_used    1741
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.987
_cell_measurement_theta_min      3.064
_cell_volume                     1979(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0489
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16452
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.987
_diffrn_reflns_theta_max         24.987
_diffrn_reflns_theta_min         3.064
_exptl_absorpt_coefficient_mu    9.170
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.940
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1733
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0409
_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/[σ²(Fo²)+(0.0213P)²+20.4424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1675
_reflns_number_total             1741
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04939c2.cif
_cod_data_source_block           1
_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        1980(3)
_cod_database_code               7038410
_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.
;
_shelx_res_file
;

    1.res created by SHELXL-2014/7

TITL 1 in Pbcn
CELL 0.71073  14.6398  16.0389   8.4298  90.000  90.000  90.000
ZERR   4.00   0.0124   0.0160   0.00765   0.000   0.000   0.000
LATT 1
SYMM 0.5-X, 0.5-Y, 0.5+Z
SYMM -X, Y, 0.5-Z
SYMM 0.5+X, 0.5-Y, -Z
SFAC C  H  N  Sb I
UNIT 24 80 8 4   20
OMIT   0.00  50.00
L.S. 50
ACTA
BOND
conf
htab
eqiv $1 x, y, z+1
htab n1 i3_$1
eqiv $2 -x+1, y, -z+1/2
htab n1 i3_$2
htab n1 i1_$1
eqiv $3 -x+1, y, -z+3/2
htab n1 i2_$3
eqiv $4 -x+3/2, -y+1/2, z+1/2
htab n1 i1_$4
htab n1 i2
DFIX 1.55 0.02 C1 C2
FMAP 2
PLAN 20
WGHT    0.021300   20.442402
FVAR       0.15918
MOLE 1
C2    1    0.796812    0.426596    0.638881    11.00000    0.17456    0.08629 =
         0.09707    0.00465    0.01074    0.04175
AFIX  23
H2A   2    0.757515    0.455262    0.563991    11.00000   -1.20000
H2B   2    0.814037    0.373467    0.592759    11.00000   -1.20000
AFIX   0
C1    1    0.747982    0.412542    0.783572    11.00000    0.13286    0.07685 =
         0.14560   -0.00628    0.04596    0.00806
AFIX  23
H1A   2    0.730136    0.465948    0.827788    11.00000   -1.20000
H1B   2    0.788509    0.385758    0.859004    11.00000   -1.20000
AFIX   0
C3    1    0.882788    0.478970    0.668465    11.00000    0.05843    0.07751 =
         0.17276    0.02527    0.00650   -0.00231
AFIX 137
H3A   2    0.865416    0.533879    0.702288    11.00000   -1.50000
H3B   2    0.917617    0.482774    0.572247    11.00000   -1.50000
H3C   2    0.919150    0.453038    0.749380    11.00000   -1.50000
AFIX   0
SB1   4    0.500000    0.339890    0.250000    10.50000    0.04775    0.03153 =
         0.03134    0.00000   -0.00372    0.00000
I1    5    0.704333    0.336138    0.218527    11.00000    0.04330    0.05355 =
         0.07728    0.00339   -0.00373   -0.00016
I2    5    0.512975    0.225104    0.506364    11.00000    0.07331    0.04456 =
         0.03808    0.01050   -0.00650   -0.00031
I3    5    0.500000    0.500000    0.000000    10.50000    0.06760    0.04577 =
         0.04359    0.01458    0.00114    0.00895
N1    3    0.663791    0.359316    0.763430    11.00000    0.06964    0.06030 =
         0.09338   -0.00777    0.00314   -0.00504
AFIX 137
H1C   2    0.617293    0.391139    0.732448    11.00000   -1.50000
H1D   2    0.650072    0.335091    0.855379    11.00000   -1.50000
H1E   2    0.674349    0.320324    0.690583    11.00000   -1.50000
AFIX   0
HKLF 4

REM  1 in Pbcn
REM R1 =  0.0409 for    1675 Fo > 4sig(Fo)  and  0.0433 for all    1733 data
REM     68 parameters refined using      1 restraints

END

WGHT      0.0199      9.3147

REM Instructions for potential hydrogen bonds
EQIV $5 x, -y+1, z+1/2
HTAB C1 I1_$5
HTAB N1 I3_$1
HTAB N1 I3_$2
HTAB N1 I1_$1
HTAB N1 I2_$3
HTAB N1 I1_$4
HTAB N1 I2

REM Highest difference peak  0.918,  deepest hole -0.635,  1-sigma level  0.156
Q1    1   0.7036  0.3335  0.3267  11.00000  0.05    0.92
Q2    1   0.7236  0.4014  0.6604  11.00000  0.05    0.81
Q3    1   0.8169  0.4309  0.7537  11.00000  0.05    0.63
Q4    1   0.5449  0.2969  0.6225  11.00000  0.05    0.47
Q5    1   0.4698  0.2899  0.6422  11.00000  0.05    0.44
Q6    1   0.7600  0.5112  0.6274  11.00000  0.05    0.44
Q7    1   0.6574  0.5304  0.8751  11.00000  0.05    0.43
Q8    1   0.9186  0.5672  0.8657  11.00000  0.05    0.43
Q9    1   0.5172  0.3458  0.8853  11.00000  0.05    0.43
Q10   1   0.5000  0.3256  0.7500  10.50000  0.05    0.43
Q11   1   0.4629  0.4489  0.1375  11.00000  0.05    0.41
Q12   1   0.7327  0.2685  0.1376  11.00000  0.05    0.40
Q13   1   0.4338  0.3997  0.1564  11.00000  0.05    0.40
Q14   1   0.5119  0.1611  0.6370  11.00000  0.05    0.39
Q15   1   0.9857  0.4178  0.3886  11.00000  0.05    0.39
Q16   1   0.7819  0.2818  0.1652  11.00000  0.05    0.38
Q17   1   0.7390  0.4586  0.8832  11.00000  0.05    0.38
Q18   1   0.7312  0.2598  0.8678  11.00000  0.05    0.37
Q19   1   0.8094  0.4545  0.8556  11.00000  0.05    0.37
Q20   1   0.5584  0.1648  0.3932  11.00000  0.05    0.37
;
_shelx_res_checksum              3671
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, 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
_atom_site_refinement_flags_occupancy
C2 C 0.7968(12) 0.4266(9) 0.6389(16) 0.119(6) Uani 1 1 d D . .
H2A H 0.7575 0.4553 0.5640 0.143 Uiso 1 1 calc R U .
H2B H 0.8140 0.3735 0.5928 0.143 Uiso 1 1 calc R U .
C1 C 0.7480(11) 0.4125(9) 0.7836(19) 0.118(6) Uani 1 1 d D . .
H1A H 0.7301 0.4659 0.8278 0.142 Uiso 1 1 calc R U .
H1B H 0.7885 0.3858 0.8590 0.142 Uiso 1 1 calc R U .
C3 C 0.8828(8) 0.4790(8) 0.668(2) 0.103(5) Uani 1 1 d . . .
H3A H 0.8654 0.5339 0.7023 0.154 Uiso 1 1 calc R U .
H3B H 0.9176 0.4828 0.5722 0.154 Uiso 1 1 calc R U .
H3C H 0.9191 0.4530 0.7494 0.154 Uiso 1 1 calc R U .
Sb1 Sb 0.5000 0.33989(4) 0.2500 0.0369(2) Uani 1 2 d S T P
I1 I 0.70433(4) 0.33614(4) 0.21853(8) 0.0580(2) Uani 1 1 d . . .
I2 I 0.51297(4) 0.22510(4) 0.50636(7) 0.0520(2) Uani 1 1 d . . .
I3 I 0.5000 0.5000 0.0000 0.0523(2) Uani 1 2 d S . P
N1 N 0.6638(7) 0.3593(5) 0.7634(11) 0.074(3) Uani 1 1 d . . .
H1C H 0.6173 0.3911 0.7324 0.112 Uiso 1 1 calc R U .
H1D H 0.6501 0.3351 0.8554 0.112 Uiso 1 1 calc R U .
H1E H 0.6743 0.3203 0.6906 0.112 Uiso 1 1 calc R U .
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
C2 0.175(17) 0.086(10) 0.097(11) 0.005(9) 0.011(11) 0.042(11)
C1 0.133(14) 0.077(9) 0.146(15) -0.006(9) 0.046(12) 0.008(9)
C3 0.058(7) 0.078(9) 0.173(15) 0.025(9) 0.007(9) -0.002(6)
Sb1 0.0477(5) 0.0315(4) 0.0313(4) 0.000 -0.0037(3) 0.000
I1 0.0433(3) 0.0535(4) 0.0773(5) 0.0034(3) -0.0037(3) -0.0002(3)
I2 0.0733(4) 0.0446(3) 0.0381(3) 0.0105(2) -0.0065(3) -0.0003(3)
I3 0.0676(6) 0.0458(5) 0.0436(5) 0.0146(4) 0.0011(4) 0.0089(4)
N1 0.070(6) 0.060(5) 0.093(7) -0.008(5) 0.003(5) -0.005(5)
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 C2 C3 110.9(14) . .
C2 C1 N1 113.6(15) . .
I2 Sb1 I2 99.36(8) . 3_655
I2 Sb1 I1 89.29(2) . .
I2 Sb1 I1 89.22(2) 3_655 .
I2 Sb1 I1 89.22(2) . 3_655
I2 Sb1 I1 89.29(2) 3_655 3_655
I1 Sb1 I1 177.70(4) . 3_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 C1 1.432(14) .
C2 C3 1.534(19) .
C1 N1 1.509(17) .
Sb1 I2 2.845(2) .
Sb1 I2 2.845(2) 3_655
Sb1 I1 3.004(3) .
Sb1 I1 3.004(3) 3_655
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
N1 H1C I3 0.89 3.33 3.849(9) 119.8 1_556
N1 H1C I3 0.89 3.14 3.971(10) 157.1 3_655
N1 H1D I1 0.89 3.16 3.900(10) 141.6 1_556
N1 H1D I2 0.89 3.19 3.885(10) 136.8 3_656
N1 H1E I1 0.89 3.08 3.701(9) 128.3 2_655
N1 H1E I2 0.89 3.21 3.769(9) 122.7 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C3 C2 C1 N1 -178.4(10)
