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#$Date: 2024-03-04 22:15:57 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290171 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/49/7714983.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_7714983
loop_
_publ_author_name
'Vishwajith, Nagale S.'
'Sharma, Mridul Krishna'
'Jain, Isha'
'Vishnoi, Pratap'
_publ_section_title
;
 [NH₃(CH₂)₄NH₃]SnX₄
 (X = Br, I): Dion-Jacobson type 2-D perovskites with short interlayer
 spacing.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2465
_journal_page_last               2470
_journal_paper_doi               10.1039/d3dt03772j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C4 H14 Br6 N2 Sn'
_chemical_formula_weight         688.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.2730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1731(4)
_cell_length_b                   7.5558(3)
_cell_length_c                   10.3974(4)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.60
_cell_volume                     788.76(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13694
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.107
_diffrn_reflns_theta_min         2.028
_exptl_absorpt_coefficient_mu    16.785
_exptl_absorpt_correction_T_max  .7455
_exptl_absorpt_correction_T_min  .1042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.839
_exptl_crystal_description       Hexagonal
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   .7455
_exptl_transmission_factor_min   .1042
_refine_diff_density_max         2.807
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.326
_refine_ls_extinction_coef       0.030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0577
_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)+(0.1361P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.1844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1498
_reflns_number_total             1876
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03772j2.cif
_cod_data_source_block           shelx
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7714983--7714985.cif.
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7714983
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.23376(6) 0.250000 0.29326(5) 0.0367(3) Uani 1 2 d S T P . .
Br3 Br 0.17736(8) 0.00355(9) 0.12152(7) 0.0489(3) Uani 1 1 d . . . . .
Br4 Br 0.48047(10) 0.250000 0.25651(12) 0.0510(4) Uani 1 2 d S T P . .
Br1 Br 0.28875(10) 0.49446(10) 0.47081(8) 0.0558(3) Uani 1 1 d . . . . .
Br2 Br -0.01294(12) 0.250000 0.33801(13) 0.0604(4) Uani 1 2 d S T P . .
N2 N 0.9923(10) 0.750000 0.3184(9) 0.063(3) Uani 1 2 d S T P . .
H2A H 1.068498 0.750000 0.286601 0.095 Uiso 1 2 calc R U P . .
H2B H 0.988340 0.846175 0.367037 0.095 Uiso 0.5 1 calc R U P . .
H2C H 0.988340 0.653825 0.367037 0.095 Uiso 0.5 1 calc R U P . .
C3 C 0.7581(10) 0.750000 0.2179(12) 0.123(10) Uani 1 2 d S T P . .
H3A H 0.748937 0.851720 0.272668 0.148 Uiso 0.5 1 calc R U P . .
H3B H 0.748936 0.648280 0.272668 0.148 Uiso 0.5 1 calc R U P . .
N1 N 0.4724(10) 0.750000 0.2765(10) 0.064(3) Uani 1 2 d S T P . .
H1A H 0.384050 0.750000 0.269506 0.096 Uiso 1 2 calc R U P . .
H1B H 0.505246 0.653825 0.319560 0.096 Uiso 0.5 1 calc R U P . .
H1C H 0.505246 0.846175 0.319560 0.096 Uiso 0.5 1 calc R U P . .
C1 C 0.5096(13) 0.750000 0.1466(12) 0.082(4) Uani 1 2 d S T P . .
H1D H 0.469490 0.646721 0.100659 0.099 Uiso 0.5 1 calc R U P . .
H1E H 0.469490 0.853279 0.100659 0.099 Uiso 0.5 1 calc R U P . .
C4 C 0.8832(12) 0.750000 0.2135(13) 0.123(8) Uani 1 2 d S T P . .
H4A H 0.897507 0.852440 0.161287 0.148 Uiso 0.5 1 calc R U P . .
H4B H 0.897507 0.647560 0.161287 0.148 Uiso 0.5 1 calc R U P . .
C2 C 0.6420(12) 0.750000 0.1371(14) 0.152(11) Uani 1 2 d S T P . .
H2D H 0.650015 0.851853 0.082110 0.183 Uiso 0.5 1 calc R U P . .
H2E H 0.650015 0.648147 0.082110 0.183 Uiso 0.5 1 calc R U P . .
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'
Sn Sn -0.6537 1.4246 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br3 Sn1 Br3 92.41(4) . 4_565 ?
Br3 Sn1 Br4 90.61(3) . . ?
Br3 Sn1 Br4 90.61(3) 4_565 . ?
Br3 Sn1 Br1 178.68(3) . . ?
Br3 Sn1 Br1 88.69(3) 4_565 . ?
Br4 Sn1 Br1 90.12(3) . . ?
Br3 Sn1 Br1 88.69(3) . 4_565 ?
Br3 Sn1 Br1 178.67(3) 4_565 4_565 ?
Br4 Sn1 Br1 90.12(3) . 4_565 ?
Br1 Sn1 Br1 90.20(4) . 4_565 ?
Br3 Sn1 Br2 90.59(3) . . ?
Br3 Sn1 Br2 90.59(3) 4_565 . ?
Br4 Sn1 Br2 178.27(4) . . ?
Br1 Sn1 Br2 88.66(3) . . ?
Br1 Sn1 Br2 88.66(3) 4_565 . ?
C4 N2 H2A 109.5 . . ?
C4 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C4 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C4 C3 C2 139.6(14) . . ?
C4 C3 H3A 102.2 . . ?
C2 C3 H3A 102.2 . . ?
C4 C3 H3B 102.2 . . ?
C2 C3 H3B 102.2 . . ?
H3A C3 H3B 104.8 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 C1 N1 118.2(12) . . ?
C2 C1 H1D 107.8 . . ?
N1 C1 H1D 107.8 . . ?
C2 C1 H1E 107.8 . . ?
N1 C1 H1E 107.8 . . ?
H1D C1 H1E 107.1 . . ?
C3 C4 N2 129.0(13) . . ?
C3 C4 H4A 105.0 . . ?
N2 C4 H4A 105.0 . . ?
C3 C4 H4B 105.0 . . ?
N2 C4 H4B 105.0 . . ?
H4A C4 H4B 105.9 . . ?
C1 C2 C3 137.5(14) . . ?
C1 C2 H2D 102.7 . . ?
C3 C2 H2D 102.7 . . ?
C1 C2 H2E 102.7 . . ?
C3 C2 H2E 102.7 . . ?
H2D C2 H2E 105.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Br3 2.5798(7) . ?
Sn1 Br3 2.5798(7) 4_565 ?
Sn1 Br4 2.5989(12) . ?
Sn1 Br1 2.6076(8) . ?
Sn1 Br1 2.6076(8) 4_565 ?
Sn1 Br2 2.6252(12) . ?
N2 C4 1.425(14) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
C3 C4 1.281(15) . ?
C3 C2 1.335(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
N1 C1 1.459(14) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1 C2 1.366(17) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 N2 180.000(1) . . . . ?
N1 C1 C2 C3 0.000(1) . . . . ?
C4 C3 C2 C1 180.000(1) . . . . ?
