#------------------------------------------------------------------------------
#$Date: 2022-06-10 02:53:31 +0200 (Fri 10 de Jun de 2022) $
#$Revision: 275952 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/50/7245049.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_7245049
loop_
_publ_author_name
'Nicholas, Aaron D.'
'Garman, Leah C.'
'Albano, Nicolina'
'Cahill, Chris'
_publ_section_title
;
 Insight on noncovalent interactions and orbital constructs in
 low-dimensional antimony halide perovskites
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D2CP01996E
_journal_year                    2022
_chemical_formula_moiety         'C5 H6 I4 N Sb'
_chemical_formula_sum            'C5 H6 I4 N Sb'
_chemical_formula_weight         709.47
_chemical_name_common            C5H6NSbI4
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2021-03-05 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.692(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.620(5)
_cell_length_b                   13.647(8)
_cell_length_c                   8.046(3)
_cell_measurement_reflns_used    4755
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.5486
_cell_measurement_theta_min      2.2234
_cell_volume                     1378.9(11)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8915
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.20
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    10.913
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_diffrn    3.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.475
_refine_diff_density_min         -1.577
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         1401
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0467
_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+111.3999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                1299
_reflns_number_total             1401
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cp01996e2.cif
_cod_data_source_block           Cmpd6_LCG1_44_A
_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/rss-feeds/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_database_code               7245049
_shelx_res_file
;

TITL LCG1_44_A_RED_0m_a.res in C2/c
    LCG1_44_A_RED_0m_a.res
    created by SHELXL-2018/3 at 16:12:58 on 23-Feb-2021
REM Old TITL Integration of LCG1_44_A_RED
REM SHELXT solution in C2/c
REM R1 0.101,  Rweak 0.010,  Alpha 0.021,  Orientation as input
REM Formula found by SHELXT:  C5 I5
CELL  0.71073  12.6203  13.6466   8.0461   90.000   95.692   90.000
ZERR    2.000   0.0048   0.0076   0.0031    0.000    0.016    0.000
LATT  7
SYMM -X, Y, 1/2-Z
SFAC C H I N SB
UNIT 20 24 16 4 4
ACTA
HTAB
TEMP -173.150
L.S. 10
BOND $H
LIST 6
FMAP 2
SIMU 0.01 0.01 N1 > C3
PLAN 20
WGHT    0.021300  111.399902
FVAR       0.12239
I1    3    0.361370    0.769923    0.366844    11.00000    0.01439    0.03024 =
         0.01994    0.00514    0.00364   -0.00731
I2    3    0.642060    0.912999    0.581543    11.00000    0.01341    0.02290 =
         0.01649   -0.00346   -0.00168    0.00333
SB1   5    0.500000    0.911738    0.250000    10.50000    0.00973    0.01673 =
         0.01232    0.00000    0.00307    0.00000
N1    4    0.500000    0.685481    0.750000    10.50000    0.03611    0.03387 =
         0.05393    0.00000   -0.03669    0.00000
AFIX  43
H4    2    0.500000    0.749966    0.750000    10.50000   -1.20000
AFIX   0
C1    1    0.500000    0.487686    0.750000    10.50000    0.03887    0.03314 =
         0.03463    0.00000    0.00833    0.00000
AFIX  43
H1    2    0.500000    0.418072    0.750000    10.50000   -1.20000
AFIX   0
C2    1    0.417073    0.536767    0.812083    11.00000    0.03472    0.03576 =
         0.03980   -0.00694   -0.00698    0.00368
AFIX  43
H2    2    0.359648    0.502279    0.853011    11.00000   -1.20000
AFIX   0
C3    1    0.420449    0.639060    0.812698    11.00000    0.03436    0.03353 =
         0.04901   -0.00611   -0.02243    0.00887
AFIX  43
H3    2    0.365884    0.675415    0.857930    11.00000   -1.20000
AFIX   0
HKLF 4




REM  LCG1_44_A_RED_0m_a.res in C2/c
REM wR2 = 0.116881, GooF = S = 1.24908, Restrained GooF = 1.24547 for all data
REM R1 = 0.046700 for 1299 Fo > 4sig(Fo) and 0.051086 for all 1401 data
REM 52 parameters refined using 18 restraints

END

WGHT      0.0000    107.6095

REM Instructions for potential hydrogen bonds
HTAB N1 I2
EQIV $2 -x+1, y, -z+3/2
HTAB N1 I2_$2
EQIV $3 -x+1/2, -y+3/2, -z+1
HTAB C3 I1_$3
HTAB C3 I2_$2

REM Highest difference peak  1.475,  deepest hole -1.577,  1-sigma level  0.313
Q1    1   0.6463  0.8270  0.6126  11.00000  0.05    1.48
Q2    1   0.4580  0.4162  0.8393  11.00000  0.05    1.45
Q3    1   0.4195  0.8297  0.2874  11.00000  0.05    1.15
Q4    1   0.3586  0.8497  0.3728  11.00000  0.05    1.14
Q5    1   0.5000  0.3627  0.7500  10.50000  0.05    1.11
Q6    1   0.7222  1.0291  0.5820  11.00000  0.05    1.11
Q7    1   0.3354  0.6781  0.4218  11.00000  0.05    1.10
Q8    1   0.4210  0.8224  0.4797  11.00000  0.05    1.10
Q9    1   0.5404  0.9776  0.1958  11.00000  0.05    1.03
Q10   1   0.3206  0.5028  0.9794  11.00000  0.05    1.00
Q11   1   0.6655  0.9588  0.5287  11.00000  0.05    0.98
Q12   1   0.5906  0.8697  0.4734  11.00000  0.05    0.96
Q13   1   0.6187  0.9807  0.6655  11.00000  0.05    0.95
Q14   1   0.2246  0.7600  0.9289  11.00000  0.05    0.94
Q15   1   0.4058  0.6853  0.3622  11.00000  0.05    0.93
Q16   1   0.5000  1.0113  0.2500  10.50000  0.05    0.91
Q17   1   0.4376  0.7357  0.8988  11.00000  0.05    0.89
Q18   1   0.4538  0.5914  0.9247  11.00000  0.05    0.88
Q19   1   0.3235  0.4997  0.7723  11.00000  0.05    0.88
Q20   1   0.6455  1.0103  0.5672  11.00000  0.05    0.88
;
_shelx_res_checksum              22507
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 0.36137(7) 0.76992(7) 0.36684(10) 0.0214(2) Uani d . . . 1 . .
I I2 0.64206(6) 0.91300(6) 0.58154(10) 0.0178(2) Uani d . . . 1 . .
Sb Sb1 0.5 0.91174(9) 0.25 0.0128(3) Uani d T P S 1 . .
N N1 0.5 0.6855(16) 0.75 0.044(4) Uani d TU P S 1 . .
H H4 0.5 0.749966 0.75 0.053 Uiso calc U P R 1 . .
C C1 0.5 0.4877(18) 0.75 0.035(4) Uani d TU P S 1 . .
H H1 0.5 0.418072 0.75 0.042 Uiso calc U P R 1 . .
C C2 0.4171(13) 0.5368(13) 0.812(2) 0.037(3) Uani d U . . 1 . .
H H2 0.359648 0.502279 0.853011 0.045 Uiso calc U . R 1 . .
C C3 0.4204(14) 0.6391(13) 0.813(2) 0.041(3) Uani d U . . 1 . .
H H3 0.365884 0.675415 0.85793 0.049 Uiso calc U . R 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I1 0.0144(4) 0.0302(5) 0.0199(4) -0.0073(3) 0.0036(3) 0.0051(4)
I2 0.0134(4) 0.0229(5) 0.0165(4) 0.0033(3) -0.0017(3) -0.0035(3)
Sb1 0.0097(5) 0.0167(6) 0.0123(5) 0 0.0031(4) 0
N1 0.036(8) 0.034(9) 0.054(9) 0 -0.037(8) 0
C1 0.039(9) 0.033(9) 0.035(9) 0 0.008(8) 0
C2 0.035(6) 0.036(7) 0.040(7) 0.004(5) -0.007(6) -0.007(5)
C3 0.034(6) 0.034(7) 0.049(7) 0.009(5) -0.022(6) -0.006(6)
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'
I I -0.4742 1.8119 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I1 Sb1 I1 2_655 . 93.76(6) ?
I1 Sb1 I2 2_655 2_655 92.42(4) ?
I1 Sb1 I2 . 2_655 88.02(3) ?
I1 Sb1 I2 2_655 . 88.02(3) ?
I1 Sb1 I2 . . 92.42(4) ?
I2 Sb1 I2 2_655 . 179.36(6) ?
C3 N1 C3 . 2_656 123.(2) ?
C3 N1 H4 . . 118.5 ?
C3 N1 H4 2_656 . 118.5 ?
C2 C1 C2 2_656 . 122.(2) ?
C2 C1 H1 2_656 . 119.1 ?
C2 C1 H1 . . 119.1 ?
C1 C2 C3 . . 117.6(18) ?
C1 C2 H2 . . 121.2 ?
C3 C2 H2 . . 121.2 ?
N1 C3 C2 . . 120.0(18) ?
N1 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Sb1 . 2.8313(15) ?
I2 Sb1 . 3.0630(13) ?
N1 C3 . 1.33(2) ?
N1 C3 2_656 1.33(2) ?
N1 H4 . 0.88 ?
C1 C2 2_656 1.38(2) ?
C1 C2 . 1.38(2) ?
C1 H1 . 0.95 ?
C2 C3 . 1.40(3) ?
C2 H2 . 0.95 ?
C3 H3 . 0.95 ?
