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#$Date: 2021-06-05 21:53:30 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266085 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/70/7707037.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_7707037
loop_
_publ_author_name
'Zechovský, Jan'
'Mrózek, Ondřej'
'Samsonov, Maksim'
'Jambor, Roman'
'R°uŽička, Aleš'
'Dostál, Libor'
_publ_section_title
;
 Coordination capabilities of bis-(2-pyridyl)amides in the field of
 divalent germanium, tin and lead compounds.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6321
_journal_page_last               6332
_journal_paper_doi               10.1039/d1dt00717c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C20 H16 Cl2 N6 Sn2'
_chemical_formula_weight         648.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-09-21 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1415(8)
_cell_length_b                   8.3019(4)
_cell_length_c                   14.9727(6)
_cell_measurement_reflns_used    19086
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2130.72(17)
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19086
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.376
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.616
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.158
_refine_diff_density_max         2.453
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4850
_refine_ls_number_restraints     247
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0433P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0867
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3907
_reflns_number_total             4850
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00717c4.cif
_cod_data_source_block           ld181112Sn1
_cod_depositor_comments
'Adding full bibliography for 7707027--7707037.cif.'
_cod_database_code               7707037
_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.
;
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.815
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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 0.31563(4) 0.97018(9) 0.60078(4) 0.01424(18) Uani 1 1 d . . . . .
Cl1 Cl 0.2466(2) 0.9995(3) 0.7506(5) 0.0211(12) Uani 1 1 d . . . . .
N1 N 0.2036(4) 0.8511(9) 0.5545(5) 0.0155(16) Uani 1 1 d . . . . .
C1 C 0.2178(5) 0.7776(12) 0.4754(7) 0.0136(19) Uani 1 1 d . . . . .
Sn2 Sn 0.43161(4) 0.97362(8) 0.39920(4) 0.01451(19) Uani 1 1 d . . . . .
Cl2 Cl 0.5011(2) 1.0061(3) 0.2509(4) 0.0204(11) Uani 1 1 d . . . . .
N2 N 0.2942(4) 0.7862(10) 0.4505(5) 0.0135(16) Uani 1 1 d . . . . .
C2 C 0.1553(5) 0.7111(12) 0.4263(7) 0.018(2) Uani 1 1 d . . . . .
H2 H 0.164139 0.660658 0.370305 0.021 Uiso 1 1 calc R U . . .
N3 N 0.3976(4) 0.7237(9) 0.3617(5) 0.0145(16) Uani 1 1 d . . . . .
C3 C 0.0820(6) 0.7210(12) 0.4613(7) 0.020(2) Uani 1 1 d . . . . .
H3 H 0.039473 0.675118 0.429445 0.024 Uiso 1 1 calc R U . . .
N4 N 0.3502(4) 0.7202(9) 0.6385(5) 0.0128(15) Uani 1 1 d . . . . .
C4 C 0.0680(6) 0.7976(12) 0.5431(8) 0.020(2) Uani 1 1 d . . . . .
H4 H 0.016862 0.804774 0.567067 0.024 Uiso 1 1 calc R U . . .
C5 C 0.1310(5) 0.8620(11) 0.5875(6) 0.0166(19) Uani 1 1 d . . . . .
H5 H 0.122882 0.915532 0.642824 0.020 Uiso 1 1 calc R U . . .
N5 N 0.4537(4) 0.7870(9) 0.5494(5) 0.0147(15) Uani 1 1 d . . . . .
C6 C 0.3291(5) 0.6759(11) 0.3992(7) 0.0138(17) Uani 1 1 d . . . . .
N6 N 0.5441(4) 0.8531(10) 0.4452(5) 0.0133(16) Uani 1 1 d . . . . .
C7 C 0.3060(7) 0.5123(11) 0.3850(17) 0.015(3) Uani 1 1 d . . . . .
H7 H 0.257644 0.475191 0.408100 0.018 Uiso 1 1 calc R U . . .
C8 C 0.3524(5) 0.4101(13) 0.3390(7) 0.020(2) Uani 1 1 d . . . . .
H8 H 0.336371 0.301489 0.330998 0.024 Uiso 1 1 calc R U . . .
C9 C 0.4235(7) 0.4608(17) 0.3030(10) 0.022(3) Uani 1 1 d . . . . .
H9 H 0.456420 0.389153 0.271005 0.027 Uiso 1 1 calc R U . . .
C10 C 0.4432(5) 0.6173(14) 0.3159(7) 0.017(2) Uani 1 1 d . . . . .
H10 H 0.491156 0.654766 0.291914 0.020 Uiso 1 1 calc R U . . .
C11 C 0.4190(5) 0.6730(11) 0.6006(7) 0.0142(17) Uani 1 1 d . . . . .
C12 C 0.4431(8) 0.5092(11) 0.612(2) 0.019(4) Uani 1 1 d . . . . .
H12 H 0.490528 0.472141 0.585876 0.022 Uiso 1 1 calc R U . . .
C13 C 0.3970(5) 0.4068(13) 0.6597(7) 0.020(2) Uani 1 1 d . . . . .
H13 H 0.412815 0.297939 0.667040 0.024 Uiso 1 1 calc R U . . .
C14 C 0.3274(6) 0.4585(17) 0.6982(9) 0.019(2) Uani 1 1 d . . . . .
H14 H 0.295408 0.386818 0.731460 0.023 Uiso 1 1 calc R U . . .
C15 C 0.3068(6) 0.6154(14) 0.6864(7) 0.020(2) Uani 1 1 d . . . . .
H15 H 0.259811 0.652807 0.712959 0.024 Uiso 1 1 calc R U . . .
C16 C 0.5299(5) 0.7763(11) 0.5240(6) 0.0125(18) Uani 1 1 d . . . . .
C17 C 0.5930(5) 0.7074(12) 0.5705(6) 0.018(2) Uani 1 1 d . . . . .
H17 H 0.584476 0.652332 0.625240 0.021 Uiso 1 1 calc R U . . .
C18 C 0.6674(5) 0.7204(12) 0.5358(7) 0.022(2) Uani 1 1 d . . . . .
H18 H 0.710244 0.675539 0.567410 0.026 Uiso 1 1 calc R U . . .
C19 C 0.6802(6) 0.7986(13) 0.4549(7) 0.019(2) Uani 1 1 d . . . . .
H19 H 0.731040 0.805576 0.429930 0.023 Uiso 1 1 calc R U . . .
C20 C 0.6175(5) 0.8650(11) 0.4127(6) 0.0176(19) Uani 1 1 d . . . . .
H20 H 0.625607 0.921656 0.358367 0.021 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'
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'
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
N4 Sn1 N1 84.1(3) . . ?
N4 Sn1 Cl1 89.4(2) . . ?
N1 Sn1 Cl1 85.3(2) . . ?
C5 N1 C1 121.3(8) . . ?
C5 N1 Sn1 130.0(6) . . ?
C1 N1 Sn1 108.1(6) . . ?
N1 C1 N2 112.9(8) . . ?
N1 C1 C2 119.6(8) . . ?
N2 C1 C2 127.3(9) . . ?
N3 Sn2 N6 83.6(3) . . ?
N3 Sn2 Cl2 90.1(2) . . ?
N6 Sn2 Cl2 85.0(2) . . ?
C6 N2 C1 123.5(8) . . ?
C3 C2 C1 118.4(9) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C6 N3 C10 120.9(8) . . ?
C6 N3 Sn2 113.2(6) . . ?
C10 N3 Sn2 125.4(6) . . ?
C2 C3 C4 121.3(9) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C15 N4 C11 120.7(8) . . ?
C15 N4 Sn1 126.0(7) . . ?
C11 N4 Sn1 113.0(6) . . ?
C5 C4 C3 117.8(9) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
N1 C5 C4 121.5(9) . . ?
N1 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C11 N5 C16 122.1(8) . . ?
N2 C6 N3 115.1(8) . . ?
N2 C6 C7 127.8(11) . . ?
N3 C6 C7 117.0(10) . . ?
C20 N6 C16 120.8(8) . . ?
C20 N6 Sn2 130.3(6) . . ?
C16 N6 Sn2 108.4(6) . . ?
C8 C7 C6 120.6(12) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 121.3(10) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C9 C8 116.8(11) . . ?
C10 C9 H9 121.6 . . ?
C8 C9 H9 121.6 . . ?
C9 C10 N3 123.3(10) . . ?
C9 C10 H10 118.3 . . ?
N3 C10 H10 118.3 . . ?
N5 C11 N4 114.4(8) . . ?
N5 C11 C12 127.0(11) . . ?
N4 C11 C12 118.3(11) . . ?
C13 C12 C11 119.0(12) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 121.5(11) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 117.6(11) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
N4 C15 C14 122.9(10) . . ?
N4 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
N5 C16 N6 112.5(8) . . ?
N5 C16 C17 128.7(8) . . ?
N6 C16 C17 118.7(8) . . ?
C18 C17 C16 119.5(9) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 120.6(9) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 117.9(9) . . ?
C20 C19 H19 121.1 . . ?
C18 C19 H19 121.1 . . ?
N6 C20 C19 122.5(9) . . ?
N6 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
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 N4 2.231(8) . ?
Sn1 N1 2.269(8) . ?
Sn1 Cl1 2.547(7) . ?
N1 C5 1.342(10) . ?
N1 C1 1.353(11) . ?
C1 N2 1.364(11) . ?
C1 C2 1.411(13) . ?
Sn2 N3 2.228(8) . ?
Sn2 N6 2.280(7) . ?
Sn2 Cl2 2.535(6) . ?
N2 C6 1.337(12) . ?
C2 C3 1.364(13) . ?
C2 H2 0.9500 . ?
N3 C6 1.360(11) . ?
N3 C10 1.364(12) . ?
C3 C4 1.400(13) . ?
C3 H3 0.9500 . ?
N4 C15 1.351(12) . ?
N4 C11 1.367(11) . ?
C4 C5 1.376(13) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
N5 C11 1.355(12) . ?
N5 C16 1.362(11) . ?
C6 C7 1.430(14) . ?
N6 C20 1.351(10) . ?
N6 C16 1.364(11) . ?
C7 C8 1.35(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.356(16) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.431(13) . ?
C12 C13 1.37(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.361(17) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.407(12) . ?
C17 C18 1.382(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(13) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
