#------------------------------------------------------------------------------
#$Date: 2022-06-10 03:53:31 +0300 (Fri, 10 Jun 2022) $
#$Revision: 275952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/50/7245055.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_7245055
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 N, Br4 Sb'
_chemical_formula_sum            'C5 H6 Br4 N Sb'
_chemical_formula_weight         521.50
_chemical_name_common            C5H6NSbBr4
_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                84.957(7)
_cell_angle_beta                 89.797(9)
_cell_angle_gamma                84.688(9)
_cell_formula_units_Z            2
_cell_length_a                   7.592(2)
_cell_length_b                   8.6466(18)
_cell_length_c                   8.775(2)
_cell_measurement_reflns_used    541
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      23.1490
_cell_measurement_theta_min      2.3236
_cell_volume                     571.3(2)
_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  0.0619
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20795
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.33
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    16.347
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.51
_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    3.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.082
_refine_diff_density_max         1.097
_refine_diff_density_min         -1.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0239P)²+0.9436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                2408
_reflns_number_total             2850
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cp01996e2.cif
_cod_data_source_block           Cmpd4_LCG1_89_A_2
_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        571.3(3)
_cod_database_code               7245055
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 0.25348(4) 0.41093(3) 0.91365(3) 0.01370(8) Uani d . . . 1 . .
Br Br1 0.37616(6) 0.39008(5) 0.64119(5) 0.02058(11) Uani d . . . 1 . .
Br Br2 -0.08403(6) 0.54305(5) 0.76921(5) 0.01800(11) Uani d . . . 1 . .
Br Br3 0.12385(6) 0.14742(5) 0.92961(5) 0.01974(11) Uani d . . . 1 . .
Br Br4 0.55232(6) 0.26784(5) 1.04674(5) 0.01992(11) Uani d . . . 1 . .
C C1 0.7229(6) 0.0658(6) 0.7111(5) 0.0241(11) Uani d . . . 1 . .
H H1 0.690131 0.044285 0.814854 0.029 Uiso calc U . R 1 . .
C C2 0.7042(6) -0.0404(6) 0.6074(6) 0.0254(11) Uani d . . . 1 . .
H H2 0.659532 -0.137222 0.638726 0.031 Uiso calc U . R 1 . .
C C3 0.7512(6) -0.0059(6) 0.4546(6) 0.0257(11) Uani d . . . 1 . .
H H3 0.73831 -0.078374 0.381065 0.031 Uiso calc U . R 1 . .
C C4 0.8167(6) 0.1353(6) 0.4127(5) 0.0239(11) Uani d . . . 1 . .
H H4 0.847583 0.161495 0.309239 0.029 Uiso calc U . R 1 . .
C C5 0.8370(6) 0.2380(6) 0.5213(6) 0.0241(11) Uani d . . . 1 . .
H H5 0.885343 0.334061 0.494283 0.029 Uiso calc U . R 1 . .
N N1 0.7880(5) 0.2007(4) 0.6646(4) 0.0201(8) Uani d . . . 1 . .
H H6 0.799008 0.26838 0.732406 0.024 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'
Br Br -0.2901 2.4595 '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
Br3 Sb1 Br1 . . 94.659(19) ?
Br3 Sb1 Br4 . . 88.91(2) ?
Br1 Sb1 Br4 . . 93.09(2) ?
Br3 Sb1 Br2 . . 86.59(2) ?
Br1 Sb1 Br2 . . 87.16(2) ?
Br4 Sb1 Br2 . . 175.494(17) ?
N1 C1 C2 . . 119.1(4) ?
N1 C1 H1 . . 120.5 ?
C2 C1 H1 . . 120.5 ?
C1 C2 C3 . . 119.6(5) ?
C1 C2 H2 . . 120.2 ?
C3 C2 H2 . . 120.2 ?
C4 C3 C2 . . 118.9(5) ?
C4 C3 H3 . . 120.6 ?
C2 C3 H3 . . 120.6 ?
C5 C4 C3 . . 119.8(5) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 . . 120.1 ?
N1 C5 C4 . . 119.1(5) ?
N1 C5 H5 . . 120.5 ?
C4 C5 H5 . . 120.5 ?
C5 N1 C1 . . 123.5(4) ?
C5 N1 H6 . . 118.2 ?
C1 N1 H6 . . 118.2 ?
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 Br3 . 2.5569(7) ?
Sb1 Br1 . 2.5779(8) ?
Sb1 Br4 . 2.6995(8) ?
Sb1 Br2 . 2.9502(9) ?
C1 N1 . 1.339(6) ?
C1 C2 . 1.365(7) ?
C1 H1 . 0.95 ?
C2 C3 . 1.400(7) ?
C2 H2 . 0.95 ?
C3 C4 . 1.380(7) ?
C3 H3 . 0.95 ?
C4 C5 . 1.377(7) ?
C4 H4 . 0.95 ?
C5 N1 . 1.331(6) ?
C5 H5 . 0.95 ?
N1 H6 . 0.88 ?
