#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:15:57 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290171 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/49/7714985.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_7714985
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 Br4 N2 Sn'
_chemical_formula_weight         528.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                 100.415(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.6179(5)
_cell_length_b                   11.8042(5)
_cell_length_c                   19.4177(8)
_cell_measurement_reflns_used    3868
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.42
_cell_measurement_theta_min      3.45
_cell_volume                     2619.07(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1354
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21599
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         2.133
_exptl_absorpt_coefficient_mu    14.113
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.681
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       0.00010(2)
_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   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0432
_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)+(0.0127P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1773
_reflns_number_total             2900
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03772j2.cif
_cod_data_source_block           shelx_CCDC1
_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      'C 2/c'
_cod_database_code               7714985
_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.
;
_shelx_estimated_absorpt_t_min   0.5590
_shelx_estimated_absorpt_t_max   0.7455
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.24880(4) 0.54201(4) 0.74371(3) 0.03027(16) Uani 1 1 d . . . . .
Br1 Br 0.28055(7) 0.54737(7) 0.88958(4) 0.0438(2) Uani 1 1 d . . . . .
Br5 Br 0.19515(8) 0.31633(6) 0.74931(5) 0.0456(3) Uani 1 1 d . . . . .
Br2 Br 0.000000 0.59239(10) 0.750000 0.0513(4) Uani 1 2 d S T P . .
Br3 Br 0.19186(8) 0.50452(8) 0.57797(5) 0.0511(3) Uani 1 1 d . . . . .
Br4 Br 0.500000 0.48321(11) 0.750000 0.0531(4) Uani 1 2 d S T P . .
N2 N 0.3844(5) 0.2916(5) 0.6229(3) 0.0470(18) Uani 1 1 d . . . . .
H2A H 0.331928 0.341194 0.601719 0.056 Uiso 1 1 calc R U . . .
H2B H 0.401773 0.307520 0.668382 0.056 Uiso 1 1 calc R U . . .
H2C H 0.354854 0.221963 0.617104 0.056 Uiso 1 1 calc R U . . .
N1 N 0.5513(6) 0.1314(6) 0.3959(4) 0.060(2) Uani 1 1 d . . . . .
H1A H 0.551540 0.118196 0.350798 0.072 Uiso 1 1 calc R U . . .
H1B H 0.484329 0.106855 0.406698 0.072 Uiso 1 1 calc R U . . .
H1C H 0.610903 0.094985 0.421893 0.072 Uiso 1 1 calc R U . . .
C2 C 0.4710(6) 0.2621(6) 0.5190(4) 0.040(2) Uani 1 1 d . . . . .
H2D H 0.404215 0.302410 0.493129 0.048 Uiso 1 1 calc R U . . .
H2E H 0.453222 0.181752 0.516465 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5632(7) 0.2548(6) 0.4098(4) 0.049(2) Uani 1 1 d . . . . .
H4A H 0.493930 0.292774 0.384985 0.059 Uiso 1 1 calc R U . . .
H4B H 0.629836 0.282835 0.391127 0.059 Uiso 1 1 calc R U . . .
C3 C 0.5791(7) 0.2850(7) 0.4857(4) 0.048(2) Uani 1 1 d . . . . .
H3A H 0.598775 0.364786 0.491051 0.058 Uiso 1 1 calc R U . . .
H3B H 0.644619 0.242254 0.511063 0.058 Uiso 1 1 calc R U . . .
C1 C 0.4913(7) 0.2985(8) 0.5922(4) 0.054(2) Uani 1 1 d . . . . .
H1D H 0.519480 0.375982 0.595120 0.065 Uiso 1 1 calc R U . . .
H1E H 0.551452 0.251252 0.619070 0.065 Uiso 1 1 calc R U . . .
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
Br5 Sn1 Br1 88.34(3) . . ?
Br5 Sn1 Br2 87.88(3) . . ?
Br1 Sn1 Br2 84.55(2) . . ?
Br5 Sn1 Br4 90.00(3) . . ?
Br1 Sn1 Br4 90.86(2) . . ?
Br2 Sn1 Br4 174.99(2) . . ?
Br5 Sn1 Br3 84.16(3) . . ?
Br1 Sn1 Br3 172.03(3) . . ?
Br2 Sn1 Br3 92.48(2) . . ?
Br4 Sn1 Br3 91.83(2) . . ?
Sn1 Br2 Sn1 156.94(5) . 2_556 ?
Sn1 Br4 Sn1 153.07(5) 2_656 . ?
C1 N2 H2A 109.5 . . ?
C1 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C1 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C4 N1 H1A 109.5 . . ?
C4 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C4 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 C2 C3 110.9(6) . . ?
C1 C2 H2D 109.5 . . ?
C3 C2 H2D 109.5 . . ?
C1 C2 H2E 109.5 . . ?
C3 C2 H2E 109.5 . . ?
H2D C2 H2E 108.0 . . ?
N1 C4 C3 113.8(7) . . ?
N1 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
N1 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C4 C3 C2 114.1(7) . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C2 C1 N2 112.2(6) . . ?
C2 C1 H1D 109.2 . . ?
N2 C1 H1D 109.2 . . ?
C2 C1 H1E 109.2 . . ?
N2 C1 H1E 109.2 . . ?
H1D C1 H1E 107.9 . . ?
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 Br5 2.7426(9) . ?
Sn1 Br1 2.7902(10) . ?
Sn1 Br2 2.9751(6) . ?
Sn1 Br4 2.9808(6) . ?
Sn1 Br3 3.1971(11) . ?
N2 C1 1.474(9) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N1 C4 1.483(9) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C2 C1 1.461(10) . ?
C2 C3 1.537(10) . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C4 C3 1.496(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C1 H1D 0.9700 . ?
C1 H1E 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
N1 C4 C3 C2 -67.6(9) . . . . ?
C1 C2 C3 C4 -177.4(7) . . . . ?
C3 C2 C1 N2 172.5(7) . . . . ?
