#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/78/4317895.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_4317895
loop_
_publ_author_name
'David B. Mitzi'
'David R. Medeiros'
'Patrick R. L. Malenfant'
_publ_contact_author
;
D. B. Mitzi
IBM T. J. Watson Research Center
P.O. Box 218
Yorktown Heights, NY 10598
            USA
;
_publ_contact_author_email       dmitzi@us.ibm.com
_publ_contact_author_fax         '+1 (914) 945-2141'
_publ_contact_author_phone       '+1 (914) 945-4176'
_publ_section_title
;
 Intercalated Organic-Inorganic Perovskites Stabilized by Fluoroaryl-Aryl
 Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2134
_journal_page_last               2145
_journal_paper_doi               10.1021/ic011190x
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C22 H20 N2 F10 Sn I4'
_chemical_formula_sum            'C22 H20 F10 I4 N2 Sn'
_chemical_formula_weight         1128.73
_chemical_name_common
'benzene-intercalated pentafluorophenethylammonium tin(II) iodide'
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.021(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   41.089(12)
_cell_length_b                   6.1342(17)
_cell_length_c                   12.245(3)
_cell_measurement_reflns_used    4399
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     3078.7(15)
_computing_cell_refinement       'SMART '
_computing_data_collection       'SMART '
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Bruker Smart CCD area detector system '
_diffrn_measurement_method       'rotation around ο axis, 0.3 deg/frame '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15443
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    4.92
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    2.435
_exptl_crystal_F_000             2023.40
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.62
_refine_diff_density_max         1.55
_refine_diff_density_min         -1.59
_refine_ls_extinction_coef       321(198)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   2.22
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3038
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(σ²(F)+0.0003F²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.053
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          3038
_reflns_number_total             3532
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            ic011190x_2.cif
_cod_data_source_block           C6H6.C16H14F10N2SnI4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 22 times.

'_symmetry_cell_setting' value 'Monoclinic'
changed to 'monoclinic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0003F^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(\s^2^(F)+0.0003F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C22 H20 N2 F10 Sn I4 '
_cod_database_code               4317895
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2+y,z
1/2-x,1/2-y,-z
-x,y,1/2-z
x,-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
I1 0.422792(7) 0.01510(5) 0.227247(24) 0.03100(17) Uani ? . I
Sn 0.50000 0.00958(6) 0.25000 0.0321(3) Uani ? S Sn
I2h 0.500692(12) 0.12808(10) 0.00453(3) 0.0257(3) Uani ? . I
I3h 0.500482(15) 0.49913(8) 0.18683(5) 0.0264(3) Uani ? . I
F1 0.36218(7) 0.6169(5) 0.16394(24) 0.0512(16) Uani ? . F
F2 0.32306(7) 0.3629(6) 0.27733(21) 0.0573(20) Uani ? . F
F3 0.30318(8) -0.0317(5) 0.1956(3) 0.0567(18) Uani ? . F
F4 0.32014(7) -0.1581(5) -0.0050(3) 0.0529(18) Uani ? . F
F5 0.35780(7) 0.0982(6) -0.12016(22) 0.0538(18) Uani ? . F
N1 0.43424(20) 0.5022(10) 0.0744(6) 0.027(4) Uani ? . N
N2 0.43506(18) 0.3048(12) -0.0170(5) 0.031(4) Uani ? . N
C1 0.41832(15) 0.4943(9) -0.0231(6) 0.065(4) Uani ? . C
C2 0.38275(16) 0.5088(12) -0.0491(6) 0.042(3) Uani ? . C
C3 0.36152(10) 0.3666(7) 0.0182(3) 0.0300(22) Uani ? . C
C4 0.35214(11) 0.4256(8) 0.1197(4) 0.0333(23) Uani ? . C
C5 0.33219(11) 0.2963(8) 0.1787(3) 0.035(3) Uani ? . C
C6 0.32175(11) 0.0979(8) 0.1380(4) 0.0350(23) Uani ? . C
C7 0.33059(12) 0.0346(8) 0.0368(5) 0.036(3) Uani ? . C
C8 0.34993(10) 0.1668(8) -0.0212(3) 0.0327(24) Uani ? . C
BC1 0.23487(17) 0.0796(18) 0.0439(11) 0.085(6) Uani ? . C
BC2 0.25451(25) 0.4323(16) 0.0598(10) 0.093(6) Uani ? . C
BC3 0.23998(22) 0.2609(23) 0.1020(6) 0.087(6) Uani ? . C
HC2a 0.3795(14) 0.603(8) -0.035(5) 0.029(19) Uiso ? . H
HC2b 0.3797(18) 0.477(8) -0.121(6) 0.071(23) Uiso ? . H
HBC1 0.2264(23) -0.036(14) 0.067(8) 0.12(4) Uiso ? . H
HBC2 0.255(3) 0.585(17) 0.105(9) 0.17(4) Uiso ? . H
HBC3 0.2302(19) 0.248(12) 0.174(7) 0.12(3) Uiso ? . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0.003 0.002 'International Tables Vol. IV Table 2.2B'
H ? 0.000 0.000 'International Tables Vol. IV Table 2.2B'
N ? 0.006 0.003 'International Tables Vol. IV Table 2.2B'
F ? 0.017 0.010 'International Tables Vol. IV Table 2.2B'
Sn ? -0.654 1.425 'International Tables Vol. IV Table 2.2B'
I ? -0.474 1.812 'International Tables Vol. IV Table 2.2B'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Sn I1a 178.774(15) ? ? ? ?
I1 Sn I2h 89.393(12) ? ? ? ?
I1 Sn I2hb 88.676(12) ? ? ? ?
I1 Sn I2ha 90.319(12) ? ? ? ?
I1 Sn I2hc 91.645(12) ? ? ? ?
I1 Sn I3h 89.518(14) ? ? ? ?
I1 Sn I3hd 90.702(14) ? ? ? ?
I1 Sn I3ha 89.296(14) ? ? ? ?
I1 Sn I3he 90.488(14) ? ? ? ?
I1a Sn I2h 90.319(12) ? ? ? ?
I1a Sn I2hb 91.645(12) ? ? ? ?
I1a Sn I2ha 89.393(12) ? ? ? ?
I1a Sn I2hc 88.676(12) ? ? ? ?
I1a Sn I3h 89.296(14) ? ? ? ?
I1a Sn I3hd 90.488(14) ? ? ? ?
I1a Sn I3ha 89.518(14) ? ? ? ?
I1a Sn I3he 90.702(14) ? ? ? ?
I2h Sn I2hb 28.773(19) ? ? ? ?
I2h Sn I2ha 152.829(23) ? ? ? ?
I2h Sn I2hc 178.113(18) ? ? ? ?
I2h Sn I3h 61.943(16) ? ? ? ?
I2h Sn I3hd 89.683(19) ? ? ? ?
I2h Sn I3ha 90.886(20) ? ? ? ?
I2h Sn I3he 117.488(17) ? ? ? ?
I2hb Sn I2ha 178.113(18) ? ? ? ?
I2hb Sn I2hc 149.664(23) ? ? ? ?
I2hb Sn I3h 90.703(19) ? ? ? ?
I2hb Sn I3hd 60.936(15) ? ? ? ?
I2hb Sn I3ha 119.632(17) ? ? ? ?
I2hb Sn I3he 88.728(20) ? ? ? ?
I2ha Sn I2hc 28.773(19) ? ? ? ?
I2ha Sn I3h 90.886(20) ? ? ? ?
I2ha Sn I3hd 117.488(17) ? ? ? ?
I2ha Sn I3ha 61.943(16) ? ? ? ?
I2ha Sn I3he 89.683(19) ? ? ? ?
I2hc Sn I3h 119.632(17) ? ? ? ?
I2hc Sn I3hd 88.728(20) ? ? ? ?
I2hc Sn I3ha 90.703(19) ? ? ? ?
I2hc Sn I3he 60.936(15) ? ? ? ?
I3h Sn I3hd 151.622(18) ? ? ? ?
I3h Sn I3ha 28.947(19) ? ? ? ?
I3h Sn I3he 179.431(15) ? ? ? ?
I3hd Sn I3ha 179.431(15) ? ? ? ?
I3hd Sn I3he 27.809(18) ? ? ? ?
I3ha Sn I3he 151.622(18) ? ? ? ?
Sn I2h Snb 151.23(3) ? ? ? ?
Sn I2h I2hb 80.30(3) ? ? ? ?
Sn I2h I3h 59.137(21) ? ? ? ?
Sn I2h I3hf 149.214(24) ? ? ? ?
Snb I2h I2hb 70.930(24) ? ? ? ?
Snb I2h I3h 149.612(23) ? ? ? ?
Snb I2h I3hf 59.508(22) ? ? ? ?
I2hb I2h I3h 139.39(3) ? ? ? ?
I2hb I2h I3hf 130.37(3) ? ? ? ?
I3h I2h I3hf 90.10(3) ? ? ? ?
Sng I3h Sn 151.622(23) ? ? ? ?
Sng I3h I2h 149.450(22) ? ? ? ?
Sng I3h I2hf 59.555(21) ? ? ? ?
Sng I3h I3ha 76.10(3) ? ? ? ?
Sn I3h I2h 58.921(21) ? ? ? ?
Sn I3h I2hf 148.790(22) ? ? ? ?
Sn I3h I3ha 75.53(3) ? ? ? ?
I2h I3h I2hf 89.90(3) ? ? ? ?
I2h I3h I3ha 134.44(3) ? ? ? ?
I2hf I3h I3ha 135.60(3) ? ? ? ?
N2 N1 C1 52.6(5) ? ? ? ?
N1 N2 C1 51.1(5) ? ? ? ?
N1 C1 N2 76.3(5) ? ? ? ?
N1 C1 C2 127.8(7) ? ? ? ?
N2 C1 C2 123.8(6) ? ? ? ?
C1 C2 C3 116.5(5) ? ? ? ?
C1 C2 HC2a 102(5) ? ? ? ?
C1 C2 HC2b 105(5) ? ? ? ?
C3 C2 HC2a 103(5) ? ? ? ?
C3 C2 HC2b 111(4) ? ? ? ?
HC2a C2 HC2b 117(6) ? ? ? ?
C2 C3 C4 123.2(5) ? ? ? ?
C2 C3 C8 121.0(5) ? ? ? ?
C4 C3 C8 115.8(4) ? ? ? ?
F1 C4 C3 119.7(4) ? ? ? ?
F1 C4 C5 117.9(4) ? ? ? ?
C3 C4 C5 122.4(4) ? ? ? ?
F2 C5 C4 120.4(4) ? ? ? ?
F2 C5 C6 119.6(4) ? ? ? ?
C4 C5 C6 120.1(4) ? ? ? ?
F3 C6 C5 120.7(4) ? ? ? ?
F3 C6 C7 120.3(5) ? ? ? ?
C5 C6 C7 118.9(4) ? ? ? ?
F4 C7 C6 119.6(4) ? ? ? ?
F4 C7 C8 120.3(5) ? ? ? ?
C6 C7 C8 120.1(4) ? ? ? ?
F5 C8 C3 119.4(4) ? ? ? ?
F5 C8 C7 117.9(4) ? ? ? ?
C3 C8 C7 122.7(4) ? ? ? ?
BC2h BC1 BC3 119.4(8) ? ? ? ?
BC2h BC1 HBC1 115(7) ? ? ? ?
BC3 BC1 HBC1 125(7) ? ? ? ?
BC1h BC2 BC3 119.8(8) ? ? ? ?
BC1h BC2 HBC2 121(6) ? ? ? ?
BC3 BC2 HBC2 118(6) ? ? ? ?
BC1 BC3 BC2 120.8(8) ? ? ? ?
BC1 BC3 HBC3 110(5) ? ? ? ?
BC2 BC3 HBC3 128(5) ? ? ? ?
C2 HC2a HC2b 37(5) ? ? ? ?
C2 HC2b HC2a 24(3) ? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Sn 3.1653(9) ? ? ?
Sn I1a 3.1653(9) ? ? ?
Sn I2h 3.0944(9) ? ? ?
Sn I2hb 3.2273(10) ? ? ?
Sn I2ha 3.0944(9) ? ? ?
Sn I2hc 3.2273(10) ? ? ?
Sn I3h 3.1014(10) ? ? ?
Sn I3hd 3.2257(10) ? ? ?
Sn I3ha 3.1014(10) ? ? ?
Sn I3he 3.2257(10) ? ? ?
I2h Snb 3.2273(10) ? ? ?
I2h I2hb 1.5760(13) ? ? ?
I2h I3h 3.1884(10) ? ? ?
I2h I3hf 3.2721(10) ? ? ?
I3h Sng 3.2257(10) ? ? ?
I3h I2hf 3.2721(10) ? ? ?
I3h I3ha 1.5503(12) ? ? ?
F1 C4 1.345(6) ? ? ?
F2 C5 1.353(5) ? ? ?
F3 C6 1.337(5) ? ? ?
F4 C7 1.346(6) ? ? ?
F5 C8 1.343(5) ? ? ?
N1 N2 1.651(10) ? ? ?
N1 C1 1.321(11) ? ? ?
N2 C1 1.351(9) ? ? ?
C1 C2 1.476(9) ? ? ?
C2 C3 1.518(7) ? ? ?
C2 HC2a 0.62(5) ? ? ?
C2 HC2b 0.91(8) ? ? ?
C3 C4 1.376(6) ? ? ?
C3 C8 1.389(6) ? ? ?
C4 C5 1.380(7) ? ? ?
C5 C6 1.372(7) ? ? ?
C6 C7 1.371(7) ? ? ?
C7 C8 1.368(7) ? ? ?
BC1 BC2h 1.373(19) ? ? ?
BC1 BC3 1.329(20) ? ? ?
BC1 HBC1 0.85(8) ? ? ?
BC2 BC1h 1.373(19) ? ? ?
BC2 BC3 1.331(20) ? ? ?
BC2 HBC2 1.09(11) ? ? ?
BC3 HBC3 0.99(9) ? ? ?
HC2a HC2b 1.32(9) ? ? ?
