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#$Date: 2021-09-09 01:55:46 +0300 (Thu, 09 Sep 2021) $
#$Revision: 269053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/82/7708251.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_7708251
loop_
_publ_author_name
'Johnson, Andrew Lee'
'Paish, James David'
'Snook, Michael'
_publ_section_title
;
 Evaluation of Sn(II) Aminoalkoxide Precursors for Atomic Layer Deposition
 of SnO Thin Films. Invitation: Dalton Transactions web collection themed
 around the topic of tin chemistry
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02480A
_journal_year                    2021
_chemical_formula_moiety         'C10 H24 N2 O2 Sn'
_chemical_formula_sum            'C10 H24 N2 O2 Sn'
_chemical_formula_weight         323.00
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_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
;
2021-01-12 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.166(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7352(4)
_cell_length_b                   10.3182(3)
_cell_length_c                   12.0111(4)
_cell_measurement_reflns_used    4146
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4380
_cell_measurement_theta_min      4.2860
_cell_volume                     1448.47(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6274
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         3.406
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane'
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0195
_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)+(0.0182P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1583
_reflns_number_total             1660
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02480a2.cif
_cod_data_source_block           3b
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7708251
_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   0.678
_shelx_estimated_absorpt_t_max   0.884
_oxdiff_exptl_absorpt_empirical_full_min 0.750
_oxdiff_exptl_absorpt_empirical_full_max 1.290
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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 0.500000 0.01814(2) 0.250000 0.02147(7) Uani 1 2 d S T P . .
O1 O 0.54324(10) -0.11461(12) 0.37419(10) 0.0259(3) Uani 1 1 d . . . . .
N1 N 0.31389(12) -0.05756(15) 0.30787(12) 0.0220(3) Uani 1 1 d . . . . .
C1 C 0.34694(15) -0.18503(17) 0.35528(16) 0.0246(4) Uani 1 1 d . . . . .
H1A H 0.356126 -0.247042 0.293838 0.029 Uiso 1 1 calc R U . . .
H1B H 0.285472 -0.217798 0.399105 0.029 Uiso 1 1 calc R U . . .
C2 C 0.45821(15) -0.17694(17) 0.43028(15) 0.0243(4) Uani 1 1 d . . . . .
H2 H 0.444606 -0.125660 0.498476 0.029 Uiso 1 1 calc R U . . .
C3 C 0.49946(17) -0.3114(2) 0.4660(2) 0.0366(5) Uani 1 1 d . . . . .
H3A H 0.510065 -0.363640 0.399585 0.055 Uiso 1 1 calc R U . . .
H3B H 0.442562 -0.352838 0.509196 0.055 Uiso 1 1 calc R U . . .
H3C H 0.572369 -0.304445 0.512262 0.055 Uiso 1 1 calc R U . . .
C4 C 0.22345(17) -0.0714(2) 0.21544(17) 0.0327(5) Uani 1 1 d . . . . .
H4A H 0.202115 0.014347 0.185334 0.049 Uiso 1 1 calc R U . . .
H4B H 0.156374 -0.112922 0.243099 0.049 Uiso 1 1 calc R U . . .
H4C H 0.251653 -0.124938 0.156349 0.049 Uiso 1 1 calc R U . . .
C5 C 0.27619(18) 0.03160(19) 0.39291(18) 0.0295(4) Uani 1 1 d . . . . .
H5A H 0.338041 0.043000 0.452567 0.044 Uiso 1 1 calc R U . . .
H5B H 0.208850 -0.004531 0.424407 0.044 Uiso 1 1 calc R U . . .
H5C H 0.256585 0.115676 0.358383 0.044 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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 2 17 0.1178
2 -2 -17 0.1178
15 5 1 0.0362
-15 -5 -1 0.0362
-6 -14 1 0.0267
6 14 -1 0.0505
-14 6 -2 0.0532
14 -6 3 0.0219
12 -6 -10 0.0807
-5 -3 16 0.1124
-3 -10 -12 0.0887
-12 10 -2 0.0542
-9 8 11 0.1131
1 -14 1 0.0210
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
O1 Sn1 O1 96.39(7) 2_655 . ?
O1 Sn1 N1 75.67(5) 2_655 2_655 ?
O1 Sn1 N1 80.05(5) . 2_655 ?
O1 Sn1 N1 80.05(5) 2_655 . ?
O1 Sn1 N1 75.67(5) . . ?
N1 Sn1 N1 143.24(7) 2_655 . ?
C2 O1 Sn1 120.81(10) . . ?
C1 N1 C5 112.04(15) . . ?
C1 N1 C4 110.61(15) . . ?
C5 N1 C4 110.05(15) . . ?
C1 N1 Sn1 100.49(10) . . ?
C5 N1 Sn1 108.98(11) . . ?
C4 N1 Sn1 114.40(12) . . ?
N1 C1 C2 111.27(14) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
O1 C2 C3 109.32(15) . . ?
O1 C2 C1 110.44(14) . . ?
C3 C2 C1 110.62(16) . . ?
O1 C2 H2 108.8 . . ?
C3 C2 H2 108.8 . . ?
C1 C2 H2 108.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
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 O1 2.0548(12) 2_655 ?
Sn1 O1 2.0548(12) . ?
Sn1 N1 2.4772(15) 2_655 ?
Sn1 N1 2.4772(15) . ?
O1 C2 1.409(2) . ?
N1 C1 1.471(2) . ?
N1 C5 1.472(2) . ?
N1 C4 1.472(2) . ?
C1 C2 1.520(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.518(3) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
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
C5 N1 C1 C2 -70.68(18) . . . . ?
C4 N1 C1 C2 166.13(15) . . . . ?
Sn1 N1 C1 C2 44.91(15) . . . . ?
Sn1 O1 C2 C3 149.22(13) . . . . ?
Sn1 O1 C2 C1 27.28(19) . . . . ?
N1 C1 C2 O1 -51.25(19) . . . . ?
N1 C1 C2 C3 -172.41(15) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0030 1.9815 17.0176 -0.0217 -0.0021 1.0143
2.0030 -1.9815 -17.0176 0.0217 0.0021 -1.0143
15.0011 5.0143 1.0229 0.3471 -0.9128 0.0853
-15.0011 -5.0143 -1.0229 -0.3471 0.9128 -0.0853
-5.9985 -14.0034 0.9848 -0.9663 0.3442 -0.0816
5.9985 14.0034 -0.9848 0.9663 -0.3442 0.0816
-14.0029 5.9844 -2.0157 0.4099 0.8692 -0.0270
14.0027 -5.9853 3.0168 -0.4191 -0.8766 0.0852
12.0042 -5.9756 -10.0001 -0.3025 -0.6595 -0.6677
-5.0024 -3.0194 16.0096 -0.3554 0.1828 0.9077
-2.9970 -9.9893 -12.0234 -0.5727 0.2615 -0.8004
-12.0033 9.9854 -2.0107 0.6837 0.7515 0.0124
-9.0043 7.9774 11.0062 0.4326 0.4720 0.7420
1.0026 -13.9956 0.9934 -0.9585 -0.0804 -0.0940
