#------------------------------------------------------------------------------
#$Date: 2021-01-05 09:42:05 +0200 (Tue, 05 Jan 2021) $
#$Revision: 260525 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/63/7706303.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_7706303
loop_
_publ_author_name
'McNulty, Jason A.'
'Slawin, Alexandra M. Z.'
'Lightfoot, Philip'
_publ_section_title
;
 Variable dimensionality in 'hollow' hybrid tin iodide perovskites.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15171
_journal_page_last               15174
_journal_paper_doi               10.1039/d0dt03449e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C6 N9 H12 Sn2  I7'
_chemical_formula_sum            'C6 H12 I7 N9 Sn2'
_chemical_formula_weight         1335.97
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-08 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                91.42(3)
_cell_angle_beta                 93.54(3)
_cell_angle_gamma                90.10(3)
_cell_formula_units_Z            2
_cell_length_a                   6.403(4)
_cell_length_b                   14.2301(10)
_cell_length_c                   14.680(11)
_cell_measurement_reflns_used    2579
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      1.4
_cell_volume                     1334.6(13)
_computing_cell_refinement
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1379
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36319
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.343
_diffrn_reflns_theta_min         1.390
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    9.940
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         8.954
_refine_diff_density_min         -2.634
_refine_diff_density_rms         0.975
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.837
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         4844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.837
_refine_ls_R_factor_all          0.2032
_refine_ls_R_factor_gt           0.1758
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4679
_refine_ls_wR_factor_ref         0.4900
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3278
_reflns_number_total             4844
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03449e2.cif
_cod_data_source_block           3TzHSn2I7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_formula_sum        'C6 N9 H12 I7 Sn2'
_cod_database_code               7706303
_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_estimated_absorpt_t_min   1.000
_shelx_estimated_absorpt_t_max   0.454
_shelx_res_file
;
TITL shelxt_a.res in P-1
    shelx.res
    created by SHELXL-2018/3 at 13:18:50 on 08-Sep-2020
CELL  0.71075   6.4030  14.2301  14.6800   91.420   93.540   90.100
ZERR     4.00   0.0040   0.0010   0.0110    0.030    0.030    0.030
LATT   1
SFAC  SN   I
UNIT  2 7
MERG   2
FMAP   2
PLAN   20
ACTA
OMIT -1 1 1
OMIT 1 2 0
OMIT -1 2 0
OMIT -1 1 2
OMIT 0 -1 3
RTAB SN..I SN1 I1
RTAB SN..I SN1 I2
RTAB SN..I SN1 I2
RTAB SN..I SN1 I3
RTAB SN..I SN1 I6
RTAB SN..I SN1 I8
RTAB SN..I SN2 I5
RTAB SN..I SN2 I6
RTAB SN..I SN2 I4
RTAB SN..I SN2 I4
RTAB SN..I SN2 I3
RTAB SN..I SN2 I7
LIST   4
L.S.  10
WGHT    0.200000
FVAR       0.04826
I1    2    0.973236    0.098768    0.710233    11.00000    0.11993    0.08681 =
         0.06104   -0.02083   -0.00842   -0.00999
I2    2    0.493769    0.201474    0.891517    11.00000    0.02941    0.15963 =
         0.09666    0.06201    0.00576   -0.00164
I3    2    0.990745    0.390322    0.793097    11.00000    0.07825    0.06071 =
         0.07436    0.01819    0.03015    0.01282
I4    2    0.507658    0.598558    0.699470    11.00000    0.03400    0.11166 =
         0.06193    0.00688    0.00421   -0.00371
I5    2    0.999308    0.793272    0.615205    11.00000    0.11243    0.06685 =
         0.08773    0.02238    0.04283    0.02777
I6    2    1.024667    0.689670    0.897941    11.00000    0.07622    0.06998 =
         0.06014   -0.01321    0.00158   -0.00335
I7    2    1.000000    0.500000    0.500000    10.50000    0.06473    0.09109 =
         0.05417   -0.00736    0.00435   -0.03319
I8    2    1.000000    0.000000    1.000000    10.50000    0.06494    0.05740 =
         0.07774    0.01039    0.02844    0.01008
SN1   1    0.985042    0.198225    0.887500    11.00000    0.03582    0.05527 =
         0.05202   -0.00079    0.00321    0.00283
SN2   1    1.008424    0.607048    0.700912    11.00000    0.03518    0.05592 =
         0.04936   -0.00423    0.00681    0.00019
HKLF 4




REM  shelxt_a.res in P-1
REM wR2 = 0.4900, GooF = S = 1.837, Restrained GooF = 1.837 for all data
REM R1 = 0.1758 for 3278 Fo > 4sig(Fo) and 0.2032 for all 4844 data
REM 85 parameters refined using 0 restraints

END

WGHT      0.2000      0.0000

REM Highest difference peak  8.954,  deepest hole -2.634,  1-sigma level  0.975
Q1    1   1.0608  0.7479  0.6361  11.00000  0.05    8.95
Q2    1   0.9471  0.4470  0.7632  11.00000  0.05    8.50
Q3    1   1.0428  0.3605  0.8364  11.00000  0.05    7.81
Q4    1   0.4737  0.2406  0.8556  11.00000  0.05    7.78
Q5    1   1.4640  0.3544  0.5617  11.00000  0.05    7.67
Q6    1   0.5142  0.3506  0.8356  11.00000  0.05    7.61
Q7    1   0.5328  0.7583  0.6422  11.00000  0.05    7.46
Q8    1   0.5098  0.9472  0.5458  11.00000  0.05    7.25
Q9    1   0.5103  0.1592  0.9434  11.00000  0.05    7.21
Q10   1   0.4783  0.4519  0.7608  11.00000  0.05    7.01
Q11   1   0.5395  0.8447  0.8389  11.00000  0.05    6.80
Q12   1   1.4780  0.5391  0.9609  11.00000  0.05    6.74
Q13   1   0.5423  0.5499  0.7343  11.00000  0.05    6.62
Q14   1   0.5098 -0.0608  0.7614  11.00000  0.05    6.59
Q15   1   0.4900  0.6524  0.6810  11.00000  0.05    6.39
Q16   1   0.4796  0.2492  0.6510  11.00000  0.05    6.17
Q17   1   1.0542 -0.0515  1.0361  11.00000  0.05    6.00
Q18   1   0.4688  0.0431  0.9459  11.00000  0.05    5.90
Q19   1   0.5272  0.1634  0.8600  11.00000  0.05    4.36
Q20   1   1.4216  0.3307  0.6391  11.00000  0.05    4.05
;
_shelx_res_checksum              50974
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.9732(5) 0.09877(19) 0.71023(18) 0.0902(10) Uani 1 1 d . . . . .
I2 I 0.4938(3) 0.2015(2) 0.8915(2) 0.0942(11) Uani 1 1 d . . . . .
I3 I 0.9907(4) 0.39032(15) 0.79310(16) 0.0698(9) Uani 1 1 d . . . . .
I4 I 0.5077(3) 0.59856(18) 0.69947(15) 0.0691(9) Uani 1 1 d . . . . .
I5 I 0.9993(5) 0.79327(17) 0.6152(2) 0.0871(10) Uani 1 1 d . . . . .
I6 I 1.0247(4) 0.68967(16) 0.89794(16) 0.0691(8) Uani 1 1 d . . . . .
I7 I 1.000000 0.500000 0.500000 0.0702(10) Uani 1 2 d S . P . .
I8 I 1.000000 0.000000 1.000000 0.0655(10) Uani 1 2 d S . P . .
Sn1 Sn 0.9850(3) 0.19822(13) 0.88750(14) 0.0477(7) Uani 1 1 d . . . . .
Sn2 Sn 1.0084(3) 0.60705(13) 0.70091(13) 0.0467(7) Uani 1 1 d . . . . .
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
I1 0.120(2) 0.0868(19) 0.0610(17) -0.0208(14) -0.0084(15) -0.0100(17)
I2 0.0294(12) 0.160(3) 0.097(2) 0.062(2) 0.0058(11) -0.0016(13)
I3 0.0782(18) 0.0607(14) 0.0744(18) 0.0182(12) 0.0301(13) 0.0128(12)
I4 0.0340(12) 0.112(2) 0.0619(16) 0.0069(14) 0.0042(10) -0.0037(12)
I5 0.112(2) 0.0669(16) 0.088(2) 0.0224(13) 0.0428(17) 0.0278(15)
I6 0.0762(17) 0.0700(15) 0.0601(16) -0.0132(12) 0.0016(12) -0.0033(12)
I7 0.065(2) 0.091(2) 0.0542(19) -0.0074(16) 0.0043(15) -0.0332(17)
I8 0.065(2) 0.0574(18) 0.078(2) 0.0104(15) 0.0284(16) 0.0101(14)
Sn1 0.0358(11) 0.0553(13) 0.0520(13) -0.0008(9) 0.0032(9) 0.0028(8)
Sn2 0.0352(12) 0.0559(13) 0.0494(14) -0.0042(10) 0.0068(9) 0.0002(9)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sn Sn -0.6537 1.4246 '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
_geom_angle_publ_flag
Sn2 I4 Sn2 175.63(10) 1_455 . ?
I1 Sn1 I3 90.87(10) . . ?
I1 Sn1 I2 93.04(10) . . ?
I3 Sn1 I2 91.92(8) . . ?
I5 Sn2 I6 94.17(10) . . ?
I5 Sn2 I4 91.51(9) . 1_655 ?
I6 Sn2 I4 92.54(8) . 1_655 ?
I5 Sn2 I4 92.07(9) . . ?
I6 Sn2 I4 89.70(8) . . ?
I4 Sn2 I4 175.63(10) 1_655 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Sn1 2.928(4) . ?
I2 Sn1 3.150(3) . ?
I3 Sn1 3.096(3) . ?
I4 Sn2 3.200(3) 1_455 ?
I4 Sn2 3.207(3) . ?
I5 Sn2 2.961(3) . ?
I6 Sn2 3.091(4) . ?
