#------------------------------------------------------------------------------
#$Date: 2022-06-10 03:53:31 +0300 (Fri, 10 Jun 2022) $
#$Revision: 275952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/50/7245048.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_7245048
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         'Cl4 Sb, C5 H6 N'
_chemical_formula_sum            'C5 H6 Cl4 N Sb'
_chemical_formula_weight         343.66
_chemical_name_common            C5H6NSbCl4
_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
;
2021-03-05 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                88.53(3)
_cell_angle_beta                 68.29(3)
_cell_angle_gamma                65.01(2)
_cell_formula_units_Z            2
_cell_length_a                   7.597(6)
_cell_length_b                   8.988(7)
_cell_length_c                   9.242(8)
_cell_measurement_reflns_used    1804
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.9244
_cell_measurement_theta_min      3.2185
_cell_volume                     525.0(8)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0653
_diffrn_reflns_av_unetI/netI     0.2097
_diffrn_reflns_number            2441
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.40
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    3.586
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.54
_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 yellow'
_exptl_crystal_density_diffrn    2.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.074
_refine_diff_density_max         2.472
_refine_diff_density_min         -2.617
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0724
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1871
_reflns_number_gt                1586
_reflns_number_total             2441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cp01996e2.cif
_cod_data_source_block           Cmpd1_LCG1_95_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_original_cell_volume        525.0(7)
_cod_database_code               7245048
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 0.74239(11) 0.92423(9) 0.07821(8) 0.0137(3) Uani d . . . 1 . .
Cl Cl1 1.1401(4) 0.7722(3) -0.0640(3) 0.0171(6) Uani d . . . 1 . .
Cl Cl2 0.7314(4) 0.6627(3) 0.0668(3) 0.0201(6) Uani d . . . 1 . .
Cl Cl3 0.2961(4) 1.0567(3) 0.2470(3) 0.0190(6) Uani d . . . 1 . .
Cl Cl4 0.7742(4) 0.9107(4) 0.3298(3) 0.0209(7) Uani d . . . 1 . .
N N1 0.2570(15) 0.7326(13) 0.3795(12) 0.027(3) Uani d . . . 1 . .
H H6 0.255633 0.825796 0.354586 0.033 Uiso calc U . R 1 . .
C C1 0.2892(17) 0.6198(16) 0.2686(13) 0.021(3) Uani d . . . 1 . .
H H1 0.311116 0.642587 0.166321 0.026 Uiso calc U . R 1 . .
C C2 0.2897(18) 0.4700(15) 0.3058(14) 0.022(3) Uani d . . . 1 . .
H H2 0.309455 0.392918 0.229 0.026 Uiso calc U . R 1 . .
C C3 0.2612(18) 0.4340(14) 0.4565(14) 0.019(2) Uani d . . . 1 . .
H H3 0.265929 0.332099 0.482424 0.023 Uiso calc U . R 1 . .
C C4 0.2251(18) 0.5555(16) 0.5681(14) 0.027(3) Uani d . . . 1 . .
H H4 0.199302 0.536032 0.671575 0.032 Uiso calc U . R 1 . .
C C5 0.2265(16) 0.7045(14) 0.5295(14) 0.021(3) Uani d . . . 1 . .
H H5 0.20711 0.783376 0.604447 0.026 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
Cl2 Sb1 Cl4 . . 94.34(11) ?
Cl2 Sb1 Cl1 . . 88.55(10) ?
Cl4 Sb1 Cl1 . . 90.48(11) ?
Cl2 Sb1 Cl3 . . 84.69(10) ?
Cl4 Sb1 Cl3 . . 87.94(10) ?
Cl1 Sb1 Cl3 . . 172.92(9) ?
C1 N1 C5 . . 122.1(11) ?
C1 N1 H6 . . 118.9 ?
C5 N1 H6 . . 118.9 ?
N1 C1 C2 . . 120.1(11) ?
N1 C1 H1 . . 119.9 ?
C2 C1 H1 . . 119.9 ?
C1 C2 C3 . . 120.3(11) ?
C1 C2 H2 . . 119.9 ?
C3 C2 H2 . . 119.9 ?
C2 C3 C4 . . 117.6(11) ?
C2 C3 H3 . . 121.2 ?
C4 C3 H3 . . 121.2 ?
C5 C4 C3 . . 121.7(11) ?
C5 C4 H4 . . 119.1 ?
C3 C4 H4 . . 119.1 ?
N1 C5 C4 . . 118.1(11) ?
N1 C5 H5 . . 120.9 ?
C4 C5 H5 . . 120.9 ?
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 Cl2 . 2.394(3) ?
Sb1 Cl4 . 2.420(3) ?
Sb1 Cl1 . 2.528(3) ?
Sb1 Cl3 . 2.849(4) ?
N1 C1 . 1.341(14) ?
N1 C5 . 1.354(15) ?
N1 H6 . 0.86 ?
C1 C2 . 1.380(17) ?
C1 H1 . 0.93 ?
C2 C3 . 1.380(16) ?
C2 H2 . 0.93 ?
C3 C4 . 1.388(17) ?
C3 H3 . 0.93 ?
C4 C5 . 1.380(17) ?
C4 H4 . 0.93 ?
C5 H5 . 0.93 ?
