#------------------------------------------------------------------------------
#$Date: 2022-06-10 02:53:31 +0200 (Fri 10 de Jun de 2022) $
#$Revision: 275952 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/50/7245053.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_7245053
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         'Cl9 Sb2, 3(C5 H5 Cl N)'
_chemical_formula_sum            'C15 H15 Cl12 N3 Sb2'
_chemical_formula_weight         906.20
_chemical_name_common            C5H5NSbCl6
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2021-03-11 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                105.975(3)
_cell_angle_beta                 91.902(3)
_cell_angle_gamma                95.118(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5816(7)
_cell_length_b                   12.1045(7)
_cell_length_c                   14.9113(12)
_cell_measurement_reflns_used    1288
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.4105
_cell_measurement_theta_min      2.5591
_cell_volume                     1480.47(19)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0546
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27010
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.76
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    2.920
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.59
_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 colourless'
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.732
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         7346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0111P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                6301
_reflns_number_total             7346
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cp01996e2.cif
_cod_data_source_block           Cmpd2_LCG1_99_D
_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               7245053
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Sb Sb1 -0.19862(2) 0.41669(2) 0.73781(2) 0.00944(5) Uani d . . . 1 . .
N N1 0.2218(3) 0.3468(2) 0.57985(17) 0.0165(5) Uani d . . . 1 . .
H H1 0.154724 0.391129 0.611317 0.02 Uiso calc U . R 1 . .
Cl Cl1 0.30202(11) 0.78201(9) 0.76812(7) 0.0425(2) Uani d . . . 1 . .
Sb Sb2 0.28283(2) 0.21346(2) 0.89748(2) 0.00903(5) Uani d . . . 1 . .
N N2 0.2440(3) 0.5744(2) 0.96731(17) 0.0195(5) Uani d . . . 1 . .
H H7 0.234238 0.533669 1.007826 0.023 Uiso calc U . R 1 . .
Cl Cl2 0.54019(9) 0.11489(6) 0.41404(5) 0.02070(15) Uani d . . . 1 . .
C C2 0.2742(3) 0.3681(2) 0.5018(2) 0.0170(6) Uani d . . . 1 . .
H H2 0.241247 0.431182 0.48234 0.02 Uiso calc U . R 1 . .
Cl Cl3 1.00475(9) -0.13290(8) 0.60577(5) 0.03013(19) Uani d . . . 1 . .
N N3 0.7041(3) -0.0418(2) 0.84404(17) 0.0175(5) Uani d . . . 1 . .
H H13 0.641694 -0.024638 0.890444 0.021 Uiso calc U . R 1 . .
C C3 0.3757(3) 0.2982(2) 0.45027(19) 0.0145(6) Uani d . . . 1 . .
H H3 0.41415 0.312105 0.394952 0.017 Uiso calc U . R 1 . .
Cl Cl4 0.00179(8) 0.53624(6) 0.66072(5) 0.01768(14) Uani d . . . 1 . .
C C4 0.4207(3) 0.2070(2) 0.48069(19) 0.0142(6) Uani d . . . 1 . .
Cl Cl5 -0.18568(8) 0.24988(6) 0.60643(5) 0.01725(14) Uani d . . . 1 . .
C C5 0.3695(3) 0.1894(3) 0.5631(2) 0.0187(6) Uani d . . . 1 . .
H H5 0.404285 0.129043 0.585576 0.022 Uiso calc U . R 1 . .
Cl Cl6 -0.40377(8) 0.48237(6) 0.65479(5) 0.01583(14) Uani d . . . 1 . .
C C6 0.2672(4) 0.2612(3) 0.6118(2) 0.0211(6) Uani d . . . 1 . .
H H6 0.228844 0.24998 0.667993 0.025 Uiso calc U . R 1 . .
Cl Cl7 -0.41670(8) 0.30630(6) 0.80741(5) 0.01785(14) Uani d . . . 1 . .
C C8 0.1535(3) 0.6601(3) 0.9729(2) 0.0222(7) Uani d . . . 1 . .
H H8 0.080182 0.676281 1.019961 0.027 Uiso calc U . R 1 . .
Cl Cl8 0.05471(8) 0.31291(6) 0.81918(5) 0.01876(14) Uani d . . . 1 . .
Cl Cl9 0.08018(8) 0.09668(6) 0.94461(5) 0.01632(14) Uani d . . . 1 . .
C C9 0.1666(3) 0.7243(3) 0.9109(2) 0.0224(7) Uani d . . . 1 . .
H H9 0.102291 0.784946 0.913572 0.027 Uiso calc U . R 1 . .
C C10 0.2750(3) 0.6992(3) 0.8444(2) 0.0193(6) Uani d . . . 1 . .
Cl Cl10 0.24182(8) 0.38817(6) 1.07992(5) 0.01598(14) Uani d . . . 1 . .
C C11 0.3673(4) 0.6101(3) 0.8392(2) 0.0216(7) Uani d . . . 1 . .
H H11 0.441528 0.592325 0.792779 0.026 Uiso calc U . R 1 . .
Cl Cl11 0.47879(8) 0.12748(6) 0.97951(5) 0.01673(14) Uani d . . . 1 . .
C C12 0.3484(4) 0.5484(3) 0.9027(2) 0.0218(7) Uani d . . . 1 . .
H H12 0.410105 0.486473 0.900807 0.026 Uiso calc U . R 1 . .
Cl Cl12 0.28972(8) 0.06473(6) 0.75206(5) 0.01766(14) Uani d . . . 1 . .
C C14 0.7384(4) 0.0362(3) 0.7979(2) 0.0216(6) Uani d . . . 1 . .
H H14 0.696403 0.108543 0.815729 0.026 Uiso calc U . R 1 . .
C C15 0.8345(3) 0.0122(3) 0.7242(2) 0.0194(6) Uani d . . . 1 . .
H H15 0.860956 0.067247 0.691072 0.023 Uiso calc U . R 1 . .
C C16 0.8913(3) -0.0952(3) 0.7002(2) 0.0172(6) Uani d . . . 1 . .
C C17 0.8560(3) -0.1737(2) 0.75087(19) 0.0173(6) Uani d . . . 1 . .
H H17 0.897865 -0.246209 0.735452 0.021 Uiso calc U . R 1 . .
C C18 0.7603(3) -0.1452(2) 0.8232(2) 0.0185(6) Uani d . . . 1 . .
H H18 0.73368 -0.198041 0.858427 0.022 Uiso calc U . R 1 . .
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'
Cl Cl 0.1484 0.1585 '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
Cl5 Sb1 Cl6 . . 90.68(2) ?
Cl5 Sb1 Cl7 . . 91.24(2) ?
Cl6 Sb1 Cl7 . . 88.45(2) ?
Cl5 Sb1 Cl4 . . 89.33(2) ?
Cl6 Sb1 Cl4 . . 86.44(2) ?
Cl7 Sb1 Cl4 . . 174.86(2) ?
C6 N1 C2 . . 122.8(3) ?
C6 N1 H1 . . 118.6 ?
C2 N1 H1 . . 118.6 ?
Cl9 Sb2 Cl12 . . 89.76(2) ?
Cl9 Sb2 Cl11 . . 88.42(2) ?
Cl12 Sb2 Cl11 . . 92.84(2) ?
Cl9 Sb2 Cl8 . . 89.02(2) ?
Cl12 Sb2 Cl8 . . 90.60(2) ?
Cl11 Sb2 Cl8 . . 175.69(2) ?
C12 N2 C8 . . 122.3(3) ?
C12 N2 H7 . . 118.8 ?
C8 N2 H7 . . 118.8 ?
N1 C2 C3 . . 119.6(3) ?
N1 C2 H2 . . 120.2 ?
C3 C2 H2 . . 120.2 ?
C14 N3 C18 . . 123.1(3) ?
C14 N3 H13 . . 118.4 ?
C18 N3 H13 . . 118.4 ?
C2 C3 C4 . . 118.5(3) ?
C2 C3 H3 . . 120.7 ?
C4 C3 H3 . . 120.7 ?
C5 C4 C3 . . 120.7(3) ?
C5 C4 Cl2 . . 120.3(2) ?
C3 C4 Cl2 . . 119.0(2) ?
C6 C5 C4 . . 118.5(3) ?
C6 C5 H5 . . 120.7 ?
C4 C5 H5 . . 120.7 ?
N1 C6 C5 . . 119.8(3) ?
N1 C6 H6 . . 120.1 ?
C5 C6 H6 . . 120.1 ?
N2 C8 C9 . . 119.9(3) ?
N2 C8 H8 . . 120.1 ?
C9 C8 H8 . . 120.1 ?
C8 C9 C10 . . 118.4(3) ?
C8 C9 H9 . . 120.8 ?
C10 C9 H9 . . 120.8 ?
C9 C10 C11 . . 121.1(3) ?
C9 C10 Cl1 . . 120.1(2) ?
C11 C10 Cl1 . . 118.8(2) ?
C12 C11 C10 . . 117.9(3) ?
C12 C11 H11 . . 121.1 ?
C10 C11 H11 . . 121.1 ?
N2 C12 C11 . . 120.4(3) ?
N2 C12 H12 . . 119.8 ?
C11 C12 H12 . . 119.8 ?
N3 C14 C15 . . 120.2(3) ?
N3 C14 H14 . . 119.9 ?
C15 C14 H14 . . 119.9 ?
C14 C15 C16 . . 117.7(3) ?
C14 C15 H15 . . 121.2 ?
C16 C15 H15 . . 121.2 ?
C15 C16 C17 . . 120.7(3) ?
C15 C16 Cl3 . . 120.0(2) ?
C17 C16 Cl3 . . 119.3(2) ?
C18 C17 C16 . . 119.0(3) ?
C18 C17 H17 . . 120.5 ?
C16 C17 H17 . . 120.5 ?
N3 C18 C17 . . 119.2(3) ?
N3 C18 H18 . . 120.4 ?
C17 C18 H18 . . 120.4 ?
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
Sb1 Cl5 . 2.4092(7) ?
Sb1 Cl6 . 2.4313(7) ?
Sb1 Cl7 . 2.6098(7) ?
Sb1 Cl4 . 2.6412(7) ?
N1 C6 . 1.336(4) ?
N1 C2 . 1.343(4) ?
N1 H1 . 0.88 ?
Cl1 C10 . 1.719(3) ?
Sb2 Cl9 . 2.3886(7) ?
Sb2 Cl12 . 2.4135(7) ?
Sb2 Cl11 . 2.5067(7) ?
Sb2 Cl8 . 2.7725(7) ?
N2 C12 . 1.330(4) ?
N2 C8 . 1.338(4) ?
N2 H7 . 0.88 ?
Cl2 C4 . 1.715(3) ?
C2 C3 . 1.372(4) ?
C2 H2 . 0.95 ?
Cl3 C16 . 1.719(3) ?
N3 C14 . 1.331(4) ?
N3 C18 . 1.342(4) ?
N3 H13 . 0.88 ?
C3 C4 . 1.384(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.383(4) ?
C5 C6 . 1.371(4) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C8 C9 . 1.363(4) ?
C8 H8 . 0.95 ?
C9 C10 . 1.373(4) ?
C9 H9 . 0.95 ?
C10 C11 . 1.381(4) ?
C11 C12 . 1.364(4) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C14 C15 . 1.377(4) ?
C14 H14 . 0.95 ?
C15 C16 . 1.387(4) ?
C15 H15 . 0.95 ?
C16 C17 . 1.387(4) ?
C17 C18 . 1.365(4) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
