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#$Date: 2024-04-05 02:18:24 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290918 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/50/7715090.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_7715090
loop_
_publ_author_name
'Lv, Jing-Ning'
'Zhang, Jie'
'Liu, Yu-Meng'
'Zhang, Shao-Ya'
'Deng, Xiang-Yuan'
'Xu, Man'
'Lei, Xiao-Wu'
'Chen, Zhi-Wei'
'Yue, Cheng-Yang'
_publ_section_title
;
 Zero-dimensional hybrid tin halides with stable broadband light
 emissions.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4698
_journal_page_last               4704
_journal_paper_doi               10.1039/d3dt03937d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Cl4 Sn, C10 H28 N4, 2(Cl), O'
_chemical_formula_sum            'C10 H28 Cl6 N4 O Sn'
_chemical_formula_weight         551.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-09-05
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2023-11-14 deposited with the CCDC.	2024-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.40(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.518(8)
_cell_length_b                   12.908(7)
_cell_length_c                   11.136(8)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      28.157
_cell_measurement_theta_min      2.475
_cell_volume                     2104(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18175
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.529
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.981
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1692 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.3644.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6413
_refine_diff_density_max         1.078
_refine_diff_density_min         -1.663
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0372
_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)+(0.0524P)²+10.1149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1798
_reflns_number_total             1945
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03937d2.cif
_cod_data_source_block           221019_z928_0m
_cod_depositor_comments
'Adding full bibliography for 7715089--7715090.cif.'
_cod_database_code               7715090
_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_max   0.717
_shelx_estimated_absorpt_t_min   0.670
_olex2_refinement_description
;
1. Others
 Sof(O1A)=0.5*(1-FVAR(2))
 Sof(O1)=0.5*FVAR(2)
2.a Riding coordinates:
 N1(H1A,H1B,H1C), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cl1 Cl -0.05938(11) 0.000000 0.13923(16) 0.0501(4) Uani 1 2 d S T P . .
Sn1 Sn -0.10277(3) 0.000000 0.35263(4) 0.04487(17) Uani 1 2 d S T P . .
Cl2 Cl -0.11444(6) 0.21836(8) 0.33993(9) 0.0416(2) Uani 1 1 d . . . . .
Cl3 Cl -0.26753(10) 0.000000 0.21280(14) 0.0457(3) Uani 1 2 d S T P . .
N1 N -0.4174(3) 0.1581(3) 0.3864(4) 0.0558(10) Uani 1 1 d . . . . .
H1A H -0.445741 0.112266 0.326596 0.067 Uiso 1 1 d R U . . .
H1B H -0.458521 0.198736 0.402576 0.067 Uiso 1 1 d R U . . .
H1C H -0.385251 0.124786 0.457086 0.067 Uiso 1 1 d R U . . .
C1 C -0.3555(3) 0.2222(3) 0.3412(4) 0.0414(9) Uani 1 1 d . . . . .
H1D H -0.305182 0.180188 0.335369 0.050 Uiso 1 1 calc R U . . .
H1E H -0.330405 0.277895 0.401137 0.050 Uiso 1 1 calc R U . . .
N2 N -0.28689(19) 0.2742(2) 0.1029(3) 0.0278(6) Uani 1 1 d . . . . .
H2 H -0.246838 0.230631 0.170727 0.033 Uiso 1 1 d R U . . .
C2 C -0.4078(2) 0.2668(3) 0.2119(4) 0.0375(8) Uani 1 1 d . . . . .
H2A H -0.458214 0.307814 0.219124 0.045 Uiso 1 1 calc R U . . .
H2B H -0.433354 0.210290 0.153604 0.045 Uiso 1 1 calc R U . . .
C3 C -0.3502(3) 0.3341(3) 0.1562(4) 0.0379(8) Uani 1 1 d . . . . .
H3A H -0.390643 0.376288 0.088724 0.046 Uiso 1 1 calc R U . . .
H3B H -0.313751 0.380658 0.221901 0.046 Uiso 1 1 calc R U . . .
C4 C -0.2285(2) 0.3492(3) 0.0605(4) 0.0344(8) Uani 1 1 d . . . . .
H4A H -0.194120 0.391740 0.132195 0.041 Uiso 1 1 calc R U . . .
H4B H -0.267585 0.394578 -0.004350 0.041 Uiso 1 1 calc R U . . .
C5 C -0.3368(2) 0.2060(3) -0.0078(3) 0.0326(8) Uani 1 1 d . . . . .
H5A H -0.378464 0.247880 -0.074313 0.039 Uiso 1 1 calc R U . . .
H5B H -0.372546 0.155259 0.019366 0.039 Uiso 1 1 calc R U . . .
Cl4 Cl -0.52855(16) 0.000000 0.1805(3) 0.1171(13) Uani 1 2 d S T P . .
Cl5 Cl -0.3062(5) 0.500000 0.4405(3) 0.217(3) Uani 1 2 d S T P . .
O1 O -0.3225(12) 0.000000 0.6097(9) 0.038(5) Uani 0.51(4) 2 d S T P A 1
O1A O -0.381(3) 0.000000 0.580(2) 0.108(8) Uani 0.49(4) 2 d S T P A 2
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'
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'
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
Cl1 Sn1 Cl2 89.22(2) . 6 ?
Cl1 Sn1 Cl2 89.22(2) . . ?
Cl2 Sn1 Cl2 172.32(4) . 6 ?
Cl3 Sn1 Cl1 87.36(7) . . ?
Cl3 Sn1 Cl2 86.21(2) . . ?
Cl3 Sn1 Cl2 86.21(2) . 6 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.4 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.3 . . ?
C1 N1 H1C 109.6 . . ?
N1 C1 H1D 109.8 . . ?
N1 C1 H1E 109.8 . . ?
N1 C1 C2 109.5(3) . . ?
H1D C1 H1E 108.2 . . ?
C2 C1 H1D 109.8 . . ?
C2 C1 H1E 109.8 . . ?
C3 N2 H2 108.6 . . ?
C4 N2 H2 108.5 . . ?
C4 N2 C3 109.2(3) . . ?
C5 N2 H2 108.6 . . ?
C5 N2 C3 113.3(3) . . ?
C5 N2 C4 108.6(3) . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C1 C2 C3 113.9(3) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
N2 C3 C2 114.4(3) . . ?
N2 C3 H3A 108.7 . . ?
N2 C3 H3B 108.7 . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N2 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
N2 C4 C5 111.7(3) . 7_455 ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.3 7_455 . ?
C5 C4 H4B 109.3 7_455 . ?
N2 C5 C4 111.5(3) . 7_455 ?
N2 C5 H5A 109.3 . . ?
N2 C5 H5B 109.3 . . ?
C4 C5 H5A 109.3 7_455 . ?
C4 C5 H5B 109.3 7_455 . ?
H5A C5 H5B 108.0 . . ?
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
Cl1 Sn1 2.677(2) . ?
Sn1 Cl2 2.8249(19) 6 ?
Sn1 Cl2 2.8249(19) . ?
Sn1 Cl3 2.5133(19) . ?
N1 H1A 0.8901 . ?
N1 H1B 0.8898 . ?
N1 H1C 0.8905 . ?
N1 C1 1.477(5) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C1 C2 1.512(5) . ?
N2 H2 0.9800 . ?
N2 C3 1.518(4) . ?
N2 C4 1.505(4) . ?
N2 C5 1.503(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.519(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.508(5) 7_455 ?
C5 H5A 0.9700 . ?
C5 H5B 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 C1 C2 C3 -179.8(3) . . . . ?
C1 C2 C3 N2 76.0(4) . . . . ?
C3 N2 C4 C5 179.4(3) . . . 7_455 ?
C3 N2 C5 C4 178.0(3) . . . 7_455 ?
C4 N2 C3 C2 -175.5(3) . . . . ?
C4 N2 C5 C4 56.5(4) . . . 7_455 ?
C5 N2 C3 C2 63.4(4) . . . . ?
C5 N2 C4 C5 -56.6(4) . . . 7_455 ?
