#------------------------------------------------------------------------------
#$Date: 2022-06-10 03:53:31 +0300 (Fri, 10 Jun 2022) $
#$Revision: 275952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/50/7245051.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_7245051
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         'I8 Sb2, 2(C5 H5 Cl N)'
_chemical_formula_sum            'C10 H10 Cl2 I8 N2 Sb2'
_chemical_formula_weight         1487.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/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                 95.342(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3888(9)
_cell_length_b                   19.8733(19)
_cell_length_c                   7.5373(4)
_cell_measurement_reflns_used    1726
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.8922
_cell_measurement_theta_min      2.0459
_cell_volume                     1400.2(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0394
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            40500
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.41
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    10.940
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.36
_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    3.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.890
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.334
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         3463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.334
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0200
_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)+(0.0078P)²+4.3718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0432
_reflns_number_gt                3402
_reflns_number_total             3463
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cp01996e2.cif
_cod_data_source_block           Cmpd7_LCG1_90_B
_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               7245051
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Sb Sb1_1 0.08612(2) 0.44798(2) 0.25609(3) 0.01019(5) Uani d . . . 1 . .
I I1_1 0.21982(2) 0.52144(2) 0.60832(3) 0.01138(5) Uani d . . . 1 . .
I I2_1 0.37335(2) 0.43777(2) 0.16392(3) 0.01464(6) Uani d . . . 1 . .
I I3_1 0.07635(2) 0.31941(2) 0.41295(3) 0.01495(6) Uani d . . . 1 . .
I I4_1 -0.03703(3) 0.39581(2) -0.08470(3) 0.01491(6) Uani d . . . 1 . .
N N1_2 0.3977(4) 0.37181(16) 0.7255(4) 0.0178(6) Uani d . . . 1 . .
H H1_2 0.33982 0.40591 0.738759 0.021 Uiso calc U . R 1 . .
Cl Cl1_2 0.68763(11) 0.20051(5) 0.65884(16) 0.0275(2) Uani d . . . 1 . .
C C2_2 0.3577(4) 0.31002(19) 0.7748(5) 0.0175(7) Uani d . . . 1 . .
H H2_2 0.268571 0.30402 0.823046 0.021 Uiso calc U . R 1 . .
C C3_2 0.4450(4) 0.25578(18) 0.7557(5) 0.0159(7) Uani d . . . 1 . .
H H3_2 0.417607 0.211886 0.789106 0.019 Uiso calc U . R 1 . .
C C4_2 0.5749(4) 0.26692(18) 0.6859(5) 0.0153(7) Uani d . . . 1 . .
C C5_2 0.6157(4) 0.3309(2) 0.6370(5) 0.0185(7) Uani d . . . 1 . .
H H5_2 0.705299 0.338312 0.591088 0.022 Uiso calc U . R 1 . .
C C6_2 0.5224(4) 0.38349(19) 0.6569(5) 0.0199(8) Uani d . . . 1 . .
H H6_2 0.546302 0.427737 0.622309 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'
Cl Cl 0.1484 0.1585 '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
I3_1 Sb1_1 I2_1 . . 96.084(10) ?
I3_1 Sb1_1 I4_1 . . 91.229(10) ?
I2_1 Sb1_1 I4_1 . . 93.823(10) ?
I3_1 Sb1_1 I1_1 . . 95.251(10) ?
I2_1 Sb1_1 I1_1 . . 85.839(10) ?
I4_1 Sb1_1 I1_1 . . 173.511(10) ?
I3_1 Sb1_1 I1_1 . 3_566 88.448(9) ?
I2_1 Sb1_1 I1_1 . 3_566 171.595(11) ?
I4_1 Sb1_1 I1_1 . 3_566 93.151(10) ?
I1_1 Sb1_1 I1_1 . 3_566 86.702(9) ?
Sb1_1 I1_1 Sb1_1 . 3_566 93.299(9) ?
C6_2 N1_2 C2_2 . . 122.6(3) ?
C6_2 N1_2 H1_2 . . 118.7 ?
C2_2 N1_2 H1_2 . . 118.7 ?
N1_2 C2_2 C3_2 . . 120.2(4) ?
N1_2 C2_2 H2_2 . . 119.9 ?
C3_2 C2_2 H2_2 . . 119.9 ?
C2_2 C3_2 C4_2 . . 118.0(3) ?
C2_2 C3_2 H3_2 . . 121.0 ?
C4_2 C3_2 H3_2 . . 121.0 ?
C5_2 C4_2 C3_2 . . 121.4(3) ?
C5_2 C4_2 Cl1_2 . . 119.0(3) ?
C3_2 C4_2 Cl1_2 . . 119.7(3) ?
C6_2 C5_2 C4_2 . . 118.1(4) ?
C6_2 C5_2 H5_2 . . 121.0 ?
C4_2 C5_2 H5_2 . . 121.0 ?
N1_2 C6_2 C5_2 . . 119.7(3) ?
N1_2 C6_2 H6_2 . . 120.1 ?
C5_2 C6_2 H6_2 . . 120.1 ?
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_1 I3_1 . 2.8205(4) ?
Sb1_1 I2_1 . 2.8539(4) ?
Sb1_1 I4_1 . 2.9081(3) ?
Sb1_1 I1_1 . 3.1835(3) ?
Sb1_1 I1_1 3_566 3.1956(4) ?
N1_2 C6_2 . 1.344(5) ?
N1_2 C2_2 . 1.347(5) ?
N1_2 H1_2 . 0.88 ?
Cl1_2 C4_2 . 1.716(4) ?
C2_2 C3_2 . 1.370(5) ?
C2_2 H2_2 . 0.95 ?
C3_2 C4_2 . 1.390(5) ?
C3_2 H3_2 . 0.95 ?
C4_2 C5_2 . 1.388(5) ?
C5_2 C6_2 . 1.381(6) ?
C5_2 H5_2 . 0.95 ?
C6_2 H6_2 . 0.95 ?
