#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:51:49 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268700 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/77/7707735.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_7707735
loop_
_publ_author_name
'Jung, Mi-Hee'
_publ_section_title
;
 The red light emission in 2D
 (C₄SH₃CH₂NH₃)₂SnI₄
 and
 (C₄OH₇CH₂NH₃)₂SnI₄
 perovskites.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10261
_journal_page_last               10274
_journal_paper_doi               10.1039/d1dt01465j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C10 H24 I4 N2 O2 Sn'
_chemical_formula_weight         830.60
_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_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-06-16 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.19(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.341(5)
_cell_length_b                   8.8044(17)
_cell_length_c                   8.7912(17)
_cell_measurement_reflns_used    3011
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5410
_cell_measurement_theta_min      3.4100
_cell_volume                     1264.5(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15559
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.550
_diffrn_reflns_theta_min         2.628
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.894
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55951
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.181
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_refine_diff_density_max         12.193
_refine_diff_density_min         -3.889
_refine_diff_density_rms         0.810
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         3368
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      2.023
_refine_ls_R_factor_all          0.1744
_refine_ls_R_factor_gt           0.1630
_refine_ls_shift/su_max          1.589
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0972P)²+379.5917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3832
_refine_ls_wR_factor_ref         0.3905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2923
_reflns_number_total             3368
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01465j2.cif
_cod_data_source_block           tffsni2_100_4_a_sq
_cod_depositor_comments
'Adding full bibliography for 7707733--7707738.cif.'
_cod_original_cell_volume        1264.6(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707735
_shelx_shelxl_version_number     2017/1
_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+1/2'
'-x, -y, -z'
'x, -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 0.500000 0.500000 0.000000 0.0193(6) Uani 1 2 d S . P . .
O1 O 0.814(3) 0.445(14) 0.751(4) 1.1(4) Uani 1 1 d D U . . .
C1 C 0.699(2) 0.540(8) 0.592(4) 0.082(18) Uani 1 1 d D U . . .
H1A H 0.663290 0.479289 0.653753 0.098 Uiso 1 1 calc R U . . .
H1AB H 0.701968 0.640864 0.635843 0.098 Uiso 1 1 calc R U . . .
N1 N 0.664(2) 0.551(3) 0.440(3) 0.034(7) Uani 1 1 d D . . . .
H1B H 0.614353 0.592647 0.444154 0.052 Uiso 1 1 calc R U . . .
H1C H 0.695740 0.608657 0.382523 0.052 Uiso 1 1 calc R U . . .
H1D H 0.659842 0.458697 0.399145 0.052 Uiso 1 1 calc R U . . .
I002 I 0.50424(14) 0.2937(2) 0.2935(2) 0.0275(5) Uani 1 1 d . . . . .
C2 C 0.781(2) 0.473(6) 0.598(5) 0.054(11) Uani 1 1 d D U . . .
H2 H 0.810295 0.568167 0.580460 0.065 Uiso 1 1 calc R U . . .
I003 I 0.30692(14) 0.4613(3) -0.0269(3) 0.0366(6) Uani 1 1 d . . . . .
C3 C 0.845(3) 0.373(10) 0.548(6) 0.9(5) Uani 1 1 d D U . . .
H3A H 0.836479 0.273500 0.592741 1.124 Uiso 1 1 calc R U . . .
H3B H 0.840088 0.361290 0.438538 1.124 Uiso 1 1 calc R U . . .
C5 C 0.928(2) 0.419(14) 0.584(5) 0.7(4) Uani 1 1 d D . . . .
H5A H 0.941835 0.522152 0.555071 0.896 Uiso 1 1 calc R U . . .
H5B H 0.970275 0.347324 0.554853 0.896 Uiso 1 1 calc R U . . .
C4 C 0.901(2) 0.402(5) 0.740(4) 0.041(8) Uani 1 1 d D U . . .
H4A H 0.933575 0.465849 0.807075 0.049 Uiso 1 1 calc R U . . .
H4AB H 0.907518 0.297608 0.771959 0.049 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 '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
I002 Sn1 I002 180.0 3_665 . ?
I002 Sn1 I002 90.093(19) 3_665 4_565 ?
I002 Sn1 I002 89.907(19) . 4_565 ?
I002 Sn1 I002 89.907(19) 3_665 2_655 ?
I002 Sn1 I002 90.093(19) . 2_655 ?
I002 Sn1 I002 180.00(6) 4_565 2_655 ?
I002 Sn1 I003 90.23(6) 3_665 3_665 ?
I002 Sn1 I003 89.77(6) . 3_665 ?
I002 Sn1 I003 95.57(6) 4_565 3_665 ?
I002 Sn1 I003 84.43(6) 2_655 3_665 ?
I002 Sn1 I003 89.77(6) 3_665 . ?
I002 Sn1 I003 90.23(6) . . ?
I002 Sn1 I003 84.43(6) 4_565 . ?
I002 Sn1 I003 95.57(6) 2_655 . ?
I003 Sn1 I003 180.0 3_665 . ?
C2 O1 C4 109.1(10) . . ?
N1 C1 C2 114(3) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1AB 108.7 . . ?
C2 C1 H1AB 108.7 . . ?
H1A C1 H1AB 107.6 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1D 109.4 . . ?
H1B N1 H1D 109.5 . . ?
H1C N1 H1D 109.5 . . ?
Sn1 I002 Sn1 160.10(7) . 2_645 ?
C1 C2 C3 155(4) . . ?
C1 C2 O1 115(3) . . ?
C3 C2 O1 84.9(12) . . ?
C1 C2 H2 96.1 . . ?
C3 C2 H2 96.1 . . ?
O1 C2 H2 96.1 . . ?
C5 C3 C2 116.6(14) . . ?
C5 C3 C4 49.0(5) . . ?
C2 C3 C4 89.2(8) . . ?
C5 C3 H3A 108.1 . . ?
C2 C3 H3A 108.2 . . ?
C4 C3 H3A 80.6 . . ?
C5 C3 H3B 108.1 . . ?
C2 C3 H3B 108.1 . . ?
C4 C3 H3B 156.7 . . ?
H3A C3 H3B 107.3 . . ?
C3 C5 C4 82.4(7) . . ?
C3 C5 H5A 114.9 . . ?
C4 C5 H5A 114.9 . . ?
C3 C5 H5B 114.9 . . ?
C4 C5 H5B 114.9 . . ?
H5A C5 H5B 112.0 . . ?
C5 C4 O1 110.8(12) . . ?
C5 C4 C3 48.6(5) . . ?
O1 C4 C3 69.8(9) . . ?
C5 C4 H4A 109.5 . . ?
O1 C4 H4A 109.5 . . ?
C3 C4 H4A 149.6 . . ?
C5 C4 H4AB 109.5 . . ?
O1 C4 H4AB 109.5 . . ?
C3 C4 H4AB 100.3 . . ?
H4A C4 H4AB 108.1 . . ?
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 I002 3.1547(19) 3_665 ?
Sn1 I002 3.1547(19) . ?
Sn1 I002 3.1613(19) 4_565 ?
Sn1 I002 3.1613(19) 2_655 ?
Sn1 I003 3.178(3) 3_665 ?
Sn1 I003 3.178(3) . ?
O1 C2 1.463(10) . ?
O1 C4 1.466(10) . ?
C1 N1 1.448(10) . ?
C1 C2 1.453(10) . ?
C1 H1A 0.9700 . ?
C1 H1AB 0.9700 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
C2 C3 1.454(10) . ?
C2 H2 0.9800 . ?
C3 C5 1.447(10) . ?
C3 C4 1.913(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 C4 1.456(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4AB 0.9700 . ?
