#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:19:59 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265852 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/82/7128244.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_7128244
loop_
_publ_author_name
'Parvin, Nasrina'
'Sen, Nilanjana'
'Muhasina, Puthan Veetil'
'Tothadi, Srinu'
'Parameswaran, Pattiyil'
'Khan, Shabana'
_publ_section_title
;
 The diverse reactivity of NOBF₄ towards silylene, disilene,
 germylene and stannylene.
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5008
_journal_page_last               5011
_journal_paper_doi               10.1039/d1cc01034d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C21 H41 F2 N3 Si2 Sn'
_chemical_formula_sum            'C21 H41 F2 N3 Si2 Sn'
_chemical_formula_weight         548.44
_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_date             2021-04-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-11 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.897(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.489(8)
_cell_length_b                   8.832(4)
_cell_length_c                   18.866(8)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      2.46
_cell_volume                     2697(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_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  0.1079
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            121073
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.515
_diffrn_reflns_theta_min         2.466
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0925 before and 0.0680 after correction. The Ratio of minimum to maximum transmission is 0.9281. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         7435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0529
_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)+(0.0429P)²+7.9270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4757
_reflns_number_total             7435
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01034d2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7128241--7128247.cif.'
_cod_database_code               7128244
_shelx_shelxl_version_number     2016/6
_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   0.920
_shelx_estimated_absorpt_t_min   0.857
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C7(H7), C4(H4), C6(H6)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C14(H14A,H14B,
 H14C), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C15(H15A,H15B,H15C), C11(H11A,
 H11B,H11C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C10(H10A,H10B,H10C),
 C13(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.27228(2) 0.52478(3) 0.41842(2) 0.03573(10) Uani 1 1 d . . . . .
Si1 Si 0.10227(7) 0.33094(14) 0.36635(7) 0.0323(3) Uani 1 1 d . . . . .
Si2 Si 0.13600(9) 0.61663(15) 0.46898(8) 0.0444(3) Uani 1 1 d . . . . .
F2 F 0.2848(2) 0.7493(3) 0.3833(2) 0.0762(11) Uani 1 1 d . . . . .
F1 F 0.34454(16) 0.6083(4) 0.53446(17) 0.0678(10) Uani 1 1 d . . . . .
N3 N 0.1621(2) 0.4917(4) 0.4126(2) 0.0314(8) Uani 1 1 d . . . . .
N2 N 0.2813(2) 0.4350(4) 0.31689(19) 0.0292(7) Uani 1 1 d . . . . .
N1 N 0.3504(2) 0.3342(4) 0.4373(2) 0.0326(8) Uani 1 1 d . . . . .
C1 C 0.3380(2) 0.3339(4) 0.3618(2) 0.0279(8) Uani 1 1 d . . . . .
C21 C 0.1574(3) 0.1914(5) 0.3361(3) 0.0402(11) Uani 1 1 d . . . . .
H21A H 0.166579 0.234749 0.293323 0.060 Uiso 1 1 calc GR . . . .
H21B H 0.123960 0.099301 0.316001 0.060 Uiso 1 1 calc GR . . . .
H21C H 0.210657 0.166392 0.383051 0.060 Uiso 1 1 calc GR . . . .
C5 C 0.4717(3) 0.0624(6) 0.2782(3) 0.0507(13) Uani 1 1 d . . . . .
H5 H 0.501440 0.003280 0.258906 0.061 Uiso 1 1 calc R . . . .
C19 C 0.0740(3) 0.2289(6) 0.4362(3) 0.0530(13) Uani 1 1 d . . . . .
H19A H 0.124354 0.197748 0.484849 0.080 Uiso 1 1 calc GR . . . .
H19B H 0.041071 0.139210 0.408825 0.080 Uiso 1 1 calc GR . . . .
H19C H 0.041633 0.296212 0.451428 0.080 Uiso 1 1 calc GR . . . .
C20 C 0.0046(3) 0.3794(7) 0.2735(3) 0.0529(13) Uani 1 1 d . . . . .
H20A H -0.031007 0.438105 0.288384 0.079 Uiso 1 1 calc GR . . . .
H20B H -0.023806 0.286093 0.246051 0.079 Uiso 1 1 calc GR . . . .
H20C H 0.017201 0.439469 0.237159 0.079 Uiso 1 1 calc GR . . . .
C8 C 0.4003(3) 0.2306(6) 0.5065(3) 0.0443(12) Uani 1 1 d . . . . .
C2 C 0.3839(3) 0.2358(4) 0.3329(2) 0.0301(9) Uani 1 1 d . . . . .
C3 C 0.3499(3) 0.1040(5) 0.2907(3) 0.0404(10) Uani 1 1 d . . . . .
H3 H 0.296626 0.072465 0.280743 0.048 Uiso 1 1 calc R . . . .
C12 C 0.2553(3) 0.4912(5) 0.2334(3) 0.0401(11) Uani 1 1 d . . . . .
C7 C 0.4624(3) 0.2789(5) 0.3486(3) 0.0395(10) Uani 1 1 d . . . . .
H7 H 0.486489 0.368679 0.378564 0.047 Uiso 1 1 calc R . . . .
C14 C 0.1734(3) 0.5712(7) 0.2061(4) 0.0648(17) Uani 1 1 d . . . . .
H14A H 0.133821 0.500514 0.208551 0.097 Uiso 1 1 calc GR . . . .
H14B H 0.152059 0.607139 0.150416 0.097 Uiso 1 1 calc GR . . . .
H14C H 0.181529 0.657562 0.241823 0.097 Uiso 1 1 calc GR . . . .
C9 C 0.3608(5) 0.2382(9) 0.5613(3) 0.087(2) Uani 1 1 d . . . . .
H9A H 0.364121 0.342086 0.580872 0.131 Uiso 1 1 calc GR . . . .
H9B H 0.390194 0.169974 0.607441 0.131 Uiso 1 1 calc GR . . . .
H9C H 0.302748 0.207481 0.530562 0.131 Uiso 1 1 calc GR . . . .
C18 C 0.0211(4) 0.6372(8) 0.4206(4) 0.0698(18) Uani 1 1 d . . . . .
H18A H -0.000306 0.675945 0.365379 0.105 Uiso 1 1 calc GR . . . .
H18B H 0.007317 0.708038 0.452216 0.105 Uiso 1 1 calc GR . . . .
H18C H -0.003724 0.538311 0.418849 0.105 Uiso 1 1 calc GR . . . .
C15 C 0.2404(5) 0.3639(8) 0.1739(3) 0.094(3) Uani 1 1 d . . . . .
H15A H 0.293511 0.321605 0.183903 0.141 Uiso 1 1 calc GR . . . .
H15B H 0.210680 0.403238 0.118521 0.141 Uiso 1 1 calc GR . . . .
H15C H 0.207376 0.284446 0.180943 0.141 Uiso 1 1 calc GR . . . .
C4 C 0.3939(4) 0.0169(6) 0.2628(3) 0.0498(13) Uani 1 1 d . . . . .
H4 H 0.370537 -0.073555 0.233288 0.060 Uiso 1 1 calc R . . . .
C11 C 0.3965(3) 0.0671(5) 0.4808(3) 0.0484(12) Uani 1 1 d . . . . .
H11A H 0.338921 0.039034 0.444272 0.073 Uiso 1 1 calc GR . . . .
H11B H 0.419057 0.001763 0.528736 0.073 Uiso 1 1 calc GR . . . .
H11C H 0.429010 0.054649 0.452769 0.073 Uiso 1 1 calc GR . . . .
C6 C 0.5060(3) 0.1915(6) 0.3209(3) 0.0478(12) Uani 1 1 d . . . . .
H6 H 0.559649 0.221620 0.331736 0.057 Uiso 1 1 calc R . . . .
C17 C 0.1757(4) 0.5449(6) 0.5738(3) 0.0605(16) Uani 1 1 d . . . . .
H17A H 0.150111 0.446916 0.572252 0.091 Uiso 1 1 calc GR . . . .
H17B H 0.162162 0.617222 0.605002 0.091 Uiso 1 1 calc GR . . . .
H17C H 0.235782 0.532671 0.599386 0.091 Uiso 1 1 calc GR . . . .
C16 C 0.1785(4) 0.8101(6) 0.4739(4) 0.0686(18) Uani 1 1 d . . . . .
H16A H 0.238869 0.807409 0.506470 0.103 Uiso 1 1 calc GR . . . .
H16B H 0.155997 0.879894 0.498659 0.103 Uiso 1 1 calc GR . . . .
H16C H 0.163066 0.844810 0.419009 0.103 Uiso 1 1 calc GR . . . .
C10 C 0.4899(3) 0.2833(7) 0.5501(3) 0.0694(18) Uani 1 1 d . . . . .
H10A H 0.513236 0.275877 0.513351 0.104 Uiso 1 1 calc GR . . . .
H10B H 0.521675 0.219329 0.597610 0.104 Uiso 1 1 calc GR . . . .
H10C H 0.492272 0.388739 0.567298 0.104 Uiso 1 1 calc GR . . . .
C13 C 0.3189(4) 0.5969(8) 0.2346(4) 0.0726(19) Uani 1 1 d . . . . .
H13A H 0.325405 0.683115 0.269874 0.109 Uiso 1 1 calc GR . . . .
H13B H 0.301252 0.633391 0.179544 0.109 Uiso 1 1 calc GR . . . .
H13C H 0.371714 0.543624 0.255036 0.109 Uiso 1 1 calc GR . . . .
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'
F F 0.0171 0.0103 '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'
Si Si 0.0817 0.0704 '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
F2 Sn1 N2 89.98(12) . . ?
F2 Sn1 C1 109.47(11) . . ?
F1 Sn1 F2 83.45(15) . . ?
F1 Sn1 N2 141.59(12) . . ?
F1 Sn1 N1 93.75(12) . . ?
F1 Sn1 C1 118.40(12) . . ?
N3 Sn1 F2 112.13(13) . . ?
N3 Sn1 F1 103.21(13) . . ?
N3 Sn1 N2 114.24(13) . . ?
N3 Sn1 N1 118.77(14) . . ?
N3 Sn1 C1 123.27(13) . . ?
N2 Sn1 C1 30.71(12) . . ?
N1 Sn1 F2 128.18(13) . . ?
N1 Sn1 N2 61.38(12) . . ?
N1 Sn1 C1 30.79(12) . . ?
N3 Si1 C21 112.56(18) . . ?
N3 Si1 C19 111.4(2) . . ?
N3 Si1 C20 112.0(2) . . ?
C21 Si1 C19 106.2(2) . . ?
C21 Si1 C20 106.9(2) . . ?
C20 Si1 C19 107.5(3) . . ?
N3 Si2 C18 110.2(2) . . ?
N3 Si2 C17 110.4(2) . . ?
N3 Si2 C16 111.9(2) . . ?
C17 Si2 C18 108.9(3) . . ?
C17 Si2 C16 108.7(3) . . ?
C16 Si2 C18 106.7(3) . . ?
Si1 N3 Sn1 121.63(17) . . ?
Si1 N3 Si2 121.3(2) . . ?
Si2 N3 Sn1 116.38(19) . . ?
C1 N2 Sn1 93.3(2) . . ?
C1 N2 C12 130.6(3) . . ?
C12 N2 Sn1 133.9(3) . . ?
C1 N1 Sn1 94.0(2) . . ?
C1 N1 C8 130.4(3) . . ?
C8 N1 Sn1 135.5(3) . . ?
N2 C1 Sn1 56.0(2) . . ?
N2 C1 N1 110.9(3) . . ?
N2 C1 C2 125.0(4) . . ?
N1 C1 Sn1 55.2(2) . . ?
N1 C1 C2 124.1(4) . . ?
C2 C1 Sn1 173.6(3) . . ?
C6 C5 C4 120.5(4) . . ?
N1 C8 C9 105.5(4) . . ?
N1 C8 C11 113.1(4) . . ?
N1 C8 C10 109.7(4) . . ?
C11 C8 C9 107.1(5) . . ?
C11 C8 C10 109.6(4) . . ?
C10 C8 C9 111.8(5) . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 C7 119.6(4) . . ?
C7 C2 C1 119.0(4) . . ?
C2 C3 C4 119.8(5) . . ?
N2 C12 C14 105.8(4) . . ?
N2 C12 C15 112.6(4) . . ?
N2 C12 C13 110.1(4) . . ?
C14 C12 C15 107.4(5) . . ?
C13 C12 C14 111.3(5) . . ?
C13 C12 C15 109.6(5) . . ?
C6 C7 C2 120.3(4) . . ?
C5 C4 C3 119.9(5) . . ?
C5 C6 C7 120.0(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 F2 2.138(3) . ?
Sn1 F1 2.072(3) . ?
Sn1 N3 2.008(4) . ?
Sn1 N2 2.153(3) . ?
Sn1 N1 2.133(3) . ?
Sn1 C1 2.592(4) . ?
Si1 N3 1.752(4) . ?
Si1 C21 1.856(4) . ?
Si1 C19 1.867(5) . ?
Si1 C20 1.858(5) . ?
Si2 N3 1.754(3) . ?
Si2 C18 1.871(6) . ?
Si2 C17 1.857(5) . ?
Si2 C16 1.865(6) . ?
N2 C1 1.326(5) . ?
N2 C12 1.493(5) . ?
N1 C1 1.330(5) . ?
N1 C8 1.492(5) . ?
C1 C2 1.488(5) . ?
C5 C4 1.381(8) . ?
C5 C6 1.363(7) . ?
C8 C9 1.529(7) . ?
C8 C11 1.514(7) . ?
C8 C10 1.522(7) . ?
C2 C3 1.378(6) . ?
C2 C7 1.388(6) . ?
C3 C4 1.396(6) . ?
C12 C14 1.517(7) . ?
C12 C15 1.517(7) . ?
C12 C13 1.493(7) . ?
C7 C6 1.387(6) . ?
