#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:18:20 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/51/7225177.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_7225177
loop_
_publ_author_name
'Kundu, Subrata'
'Nagapradeep, N.'
'Mohapatra, Balaram'
'Biswas, Sourav'
'Verma, Sandeep'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 Organostannoxane-supported nucleobase arrays: synthesis and
 supramolecular structures of polymeric and molecular organotin complexes
 containing guanine, uracil and 2-aminopurine
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4807
_journal_paper_doi               10.1039/C6CE00719H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C11 H19 N5 O3 Sn'
_chemical_formula_sum            'C11 H19 N5 O3 Sn'
_chemical_formula_weight         388.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-31 deposited with the CCDC.
2016-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.6840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7847(6)
_cell_length_b                   7.4633(4)
_cell_length_c                   19.1432(10)
_cell_measurement_reflns_used    9811
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.37
_cell_volume                     1514.11(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11962
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.702
_exptl_absorpt_correction_T_max  0.660
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0290P)²+2.1847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                2597
_reflns_number_total             2803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00719h2.cif
_cod_data_source_block           complex5
_cod_depositor_comments
'Adding full bibliography for 7225173--7225177.cif.'
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               7225177
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sn1 Sn 1.070176(15) -0.08029(2) 0.164437(9) 0.01500(8) Uani 1 1 d .
O3 O 1.2445(2) -0.2452(3) 0.14360(12) 0.0310(5) Uani 1 1 d .
O1 O 0.91053(17) 0.0744(2) 0.18750(10) 0.0184(4) Uani 1 1 d .
O2 O 1.02931(17) 0.2818(3) 0.25392(10) 0.0221(4) Uani 1 1 d .
N9 N 0.69298(19) 0.3278(3) 0.10426(11) 0.0135(4) Uani 1 1 d .
N3 N 0.6051(2) 0.6240(3) 0.11087(11) 0.0138(4) Uani 1 1 d .
N1 N 0.5893(2) 0.7873(3) 0.00022(11) 0.0159(5) Uani 1 1 d .
C12 C 1.1139(3) 0.1199(4) 0.09431(16) 0.0299(7) Uani 1 1 d .
H12A H 1.1318 0.2306 0.1197 0.045 Uiso 1 1 calc R
H12B H 1.0433 0.1361 0.0561 0.045 Uiso 1 1 calc R
H12C H 1.1864 0.0836 0.0753 0.045 Uiso 1 1 calc R
C14 C 1.1516(3) -0.1274(4) 0.27248(14) 0.0245(6) Uani 1 1 d .
H14A H 1.1048 -0.0635 0.3025 0.037 Uiso 1 1 calc R
H14B H 1.2376 -0.0866 0.2814 0.037 Uiso 1 1 calc R
H14C H 1.1494 -0.2533 0.2824 0.037 Uiso 1 1 calc R
C13 C 0.9495(3) -0.2863(4) 0.11503(16) 0.0263(6) Uani 1 1 d .
H13A H 0.9672 -0.3954 0.1416 0.039 Uiso 1 1 calc R
H13B H 0.9634 -0.3042 0.0674 0.039 Uiso 1 1 calc R
H13C H 0.8632 -0.2525 0.1137 0.039 Uiso 1 1 calc R
C11 C 0.9262(3) 0.2211(4) 0.22361(13) 0.0165(5) Uani 1 1 d .
C10 C 0.8064(2) 0.3210(4) 0.22913(13) 0.0161(5) Uani 1 1 d .
H10A H 0.8210 0.4479 0.2232 0.019 Uiso 1 1 calc R
H10B H 0.7895 0.3042 0.2767 0.019 Uiso 1 1 calc R
C9 C 0.6896(2) 0.2674(4) 0.17645(13) 0.0151(5) Uani 1 1 d .
H9A H 0.6815 0.1380 0.1765 0.018 Uiso 1 1 calc R
H9B H 0.6158 0.3177 0.1915 0.018 Uiso 1 1 calc R
C8 C 0.7322(2) 0.2371(4) 0.05010(13) 0.0176(5) Uani 1 1 d .
H8 H 0.7624 0.1202 0.0546 0.021 Uiso 1 1 calc R
N7 N 0.7231(2) 0.3301(3) -0.00865(11) 0.0177(5) Uani 1 1 d .
C5 C 0.6733(2) 0.4943(4) 0.00749(13) 0.0151(5) Uani 1 1 d .
C4 C 0.6536(2) 0.4929(3) 0.07747(13) 0.0126(5) Uani 1 1 d .
C2 C 0.5734(2) 0.7684(3) 0.06896(13) 0.0145(5) Uani 1 1 d .
C6 C 0.6377(2) 0.6502(4) -0.03019(13) 0.0170(5) Uani 1 1 d .
H6 H 0.6477 0.6592 -0.0773 0.020 Uiso 1 1 calc R
N2 N 0.5256(2) 0.9105(3) 0.09821(13) 0.0180(5) Uani 1 1 d .
H2B H 0.497(3) 0.895(4) 0.1368(18) 0.018(8) Uiso 1 1 d .
H2A H 0.492(3) 0.988(5) 0.0720(19) 0.028(9) Uiso 1 1 d .
H3A H 1.315(4) -0.248(6) 0.173(2) 0.050(12) Uiso 1 1 d .
H3B H 1.262(4) -0.261(6) 0.101(2) 0.051(12) Uiso 1 1 d .
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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C12 Sn1 C13 114.76(12)
C12 Sn1 C14 129.34(12)
C13 Sn1 C14 115.08(12)
C12 Sn1 O1 91.82(11)
C13 Sn1 O1 91.80(10)
C14 Sn1 O1 95.16(9)
C12 Sn1 O3 89.01(11)
C13 Sn1 O3 89.36(10)
C14 Sn1 O3 83.03(10)
O1 Sn1 O3 178.13(7)
Sn1 O3 H3A 123(3)
Sn1 O3 H3B 123(3)
H3A O3 H3B 106(4)
C11 O1 Sn1 121.79(17)
C8 N9 C4 106.2(2)
C8 N9 C9 129.0(2)
C4 N9 C9 124.8(2)
C4 N3 C2 112.4(2)
C6 N1 C2 118.2(2)
Sn1 C12 H12A 109.5
Sn1 C12 H12B 109.5
H12A C12 H12B 109.5
Sn1 C12 H12C 109.5
H12A C12 H12C 109.5
H12B C12 H12C 109.5
Sn1 C14 H14A 109.5
Sn1 C14 H14B 109.5
H14A C14 H14B 109.5
Sn1 C14 H14C 109.5
H14A C14 H14C 109.5
H14B C14 H14C 109.5
Sn1 C13 H13A 109.5
Sn1 C13 H13B 109.5
H13A C13 H13B 109.5
Sn1 C13 H13C 109.5
H13A C13 H13C 109.5
H13B C13 H13C 109.5
O2 C11 O1 125.4(3)
O2 C11 C10 119.4(2)
O1 C11 C10 115.3(2)
C11 C10 C9 116.1(2)
C11 C10 H10A 108.3
C9 C10 H10A 108.3
C11 C10 H10B 108.3
C9 C10 H10B 108.3
H10A C10 H10B 107.4
N9 C9 C10 112.6(2)
N9 C9 H9A 109.1
C10 C9 H9A 109.1
N9 C9 H9B 109.1
C10 C9 H9B 109.1
H9A C9 H9B 107.8
N7 C8 N9 113.8(2)
N7 C8 H8 123.1
N9 C8 H8 123.1
C8 N7 C5 104.2(2)
C6 C5 C4 115.4(2)
C6 C5 N7 134.7(2)
C4 C5 N7 109.9(2)
N3 C4 N9 127.2(2)
N3 C4 C5 126.9(2)
N9 C4 C5 105.9(2)
N2 C2 N3 117.1(2)
N2 C2 N1 116.5(2)
N3 C2 N1 126.3(2)
N1 C6 C5 120.7(2)
N1 C6 H6 119.6
C5 C6 H6 119.6
C2 N2 H2B 118(2)
C2 N2 H2A 118(2)
H2B N2 H2A 117(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Sn1 C12 2.119(3)
Sn1 C13 2.120(3)
Sn1 C14 2.121(3)
Sn1 O1 2.1848(18)
Sn1 O3 2.343(2)
O3 H3A 0.86(4)
O3 H3B 0.87(4)
O1 C11 1.289(3)
O2 C11 1.240(3)
N9 C8 1.369(3)
N9 C4 1.372(3)
N9 C9 1.460(3)
N3 C4 1.328(3)
N3 C2 1.349(3)
N1 C6 1.330(4)
N1 C2 1.365(3)
C12 H12A 0.9600
C12 H12B 0.9600
C12 H12C 0.9600
C14 H14A 0.9600
C14 H14B 0.9600
C14 H14C 0.9600
C13 H13A 0.9600
C13 H13B 0.9600
C13 H13C 0.9600
C11 C10 1.513(4)
C10 C9 1.514(3)
C10 H10A 0.9700
C10 H10B 0.9700
C9 H9A 0.9700
C9 H9B 0.9700
C8 N7 1.310(4)
C8 H8 0.9300
N7 C5 1.396(4)
C5 C6 1.385(4)
C5 C4 1.395(3)
C2 N2 1.346(4)
C6 H6 0.9300
N2 H2B 0.86(3)
N2 H2A 0.80(4)
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
C12 Sn1 O1 C11 -69.4(2)
C13 Sn1 O1 C11 175.7(2)
C14 Sn1 O1 C11 60.3(2)
O3 Sn1 O1 C11 47(2)
Sn1 O1 C11 O2 -6.6(4)
Sn1 O1 C11 C10 174.54(16)
O2 C11 C10 C9 164.8(2)
O1 C11 C10 C9 -16.3(3)
C8 N9 C9 C10 94.6(3)
C4 N9 C9 C10 -86.5(3)
C11 C10 C9 N9 -72.1(3)
C4 N9 C8 N7 0.9(3)
C9 N9 C8 N7 180.0(2)
N9 C8 N7 C5 -0.5(3)
C8 N7 C5 C6 -178.2(3)
C8 N7 C5 C4 -0.2(3)
C2 N3 C4 N9 -178.7(2)
C2 N3 C4 C5 0.4(4)
C8 N9 C4 N3 178.3(2)
C9 N9 C4 N3 -0.8(4)
C8 N9 C4 C5 -0.9(3)
C9 N9 C4 C5 179.9(2)
C6 C5 C4 N3 -0.1(4)
N7 C5 C4 N3 -178.5(2)
C6 C5 C4 N9 179.1(2)
N7 C5 C4 N9 0.7(3)
C4 N3 C2 N2 -178.7(2)
C4 N3 C2 N1 -1.2(4)
C6 N1 C2 N2 179.2(2)
C6 N1 C2 N3 1.7(4)
C2 N1 C6 C5 -1.3(4)
C4 C5 C6 N1 0.6(4)
N7 C5 C6 N1 178.5(3)
