#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:18:20 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/51/7225173.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_7225173
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 H17 N5 O3 Sn'
_chemical_formula_sum            'C11 H17 N5 O3 Sn'
_chemical_formula_weight         385.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.254(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1488(10)
_cell_length_b                   10.8376(8)
_cell_length_c                   12.1250(9)
_cell_measurement_reflns_used    2774
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.57
_cell_volume                     1524.6(2)
_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-97 (Sheldrick, 2008)'
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8176
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0306P)²+0.1508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                1961
_reflns_number_total             2837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00719h2.cif
_cod_data_source_block           complex1
_cod_depositor_comments
'Adding full bibliography for 7225173--7225177.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7225173
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sn01 Sn -0.04726(2) 0.07953(2) 0.69433(2) 0.03974(12) Uani 1 1 d .
N3 N 0.3583(3) 0.0161(3) 0.9292(3) 0.0367(8) Uani 1 1 d .
O6 O 0.5371(3) 0.1018(2) 0.6981(3) 0.0586(9) Uani 1 1 d .
N1 N 0.4552(3) -0.0343(3) 0.7912(3) 0.0376(8) Uani 1 1 d .
H1 H 0.4753 -0.0934 0.7540 0.045 Uiso 1 1 calc R
C4 C 0.3850(3) 0.1323(3) 0.9068(3) 0.0346(9) Uani 1 1 d .
C5 C 0.4447(3) 0.1720(3) 0.8340(3) 0.0379(10) Uani 1 1 d .
N9 N 0.3539(2) 0.2370(3) 0.9542(2) 0.0367(8) Uani 1 1 d .
N2 N 0.3779(3) -0.1847(3) 0.8793(3) 0.0543(10) Uani 1 1 d .
H2A H 0.3411 -0.2085 0.9261 0.065 Uiso 1 1 calc R
H2B H 0.4025 -0.2382 0.8399 0.065 Uiso 1 1 calc R
C2 C 0.3968(3) -0.0652(3) 0.8679(4) 0.0372(10) Uani 1 1 d .
N7 N 0.4534(3) 0.2990(3) 0.8363(3) 0.0455(9) Uani 1 1 d .
C10 C 0.1591(3) 0.2128(3) 0.9711(3) 0.0399(10) Uani 1 1 d .
H10A H 0.1547 0.1322 0.9353 0.048 Uiso 1 1 calc R
H10B H 0.1173 0.2085 1.0279 0.048 Uiso 1 1 calc R
C6 C 0.4844(4) 0.0837(4) 0.7690(4) 0.0421(10) Uani 1 1 d .
C9 C 0.2842(3) 0.2420(3) 1.0325(3) 0.0412(10) Uani 1 1 d .
H9A H 0.2897 0.3237 1.0663 0.049 Uiso 1 1 calc R
H9B H 0.3138 0.1833 1.0946 0.049 Uiso 1 1 calc R
C8 C 0.3985(3) 0.3333(4) 0.9085(3) 0.0443(11) Uani 1 1 d .
H8 H 0.3904 0.4154 0.9272 0.053 Uiso 1 1 calc R
C13 C -0.1215(5) 0.0452(4) 0.8279(4) 0.0753(16) Uani 1 1 d .
H13A H -0.0628 0.0186 0.8958 0.113 Uiso 1 1 calc R
H13B H -0.1790 -0.0181 0.8040 0.113 Uiso 1 1 calc R
H13C H -0.1566 0.1194 0.8446 0.113 Uiso 1 1 calc R
C14 C 0.1204(4) 0.0288(4) 0.6970(4) 0.0544(12) Uani 1 1 d .
H14A H 0.1191 -0.0028 0.6226 0.082 Uiso 1 1 calc R
H14B H 0.1488 -0.0337 0.7545 0.082 Uiso 1 1 calc R
H14C H 0.1699 0.0997 0.7150 0.082 Uiso 1 1 calc R
C12 C -0.1377(4) 0.1931(3) 0.5558(3) 0.0550(12) Uani 1 1 d .
H12A H -0.1413 0.2756 0.5834 0.082 Uiso 1 1 calc R
H12B H -0.2144 0.1617 0.5234 0.082 Uiso 1 1 calc R
H12C H -0.0985 0.1936 0.4977 0.082 Uiso 1 1 calc R
O2 O 0.1274(2) 0.4178(2) 0.9060(2) 0.0435(7) Uani 1 1 d .
C11 C 0.1009(3) 0.3059(3) 0.8799(4) 0.0378(10) Uani 1 1 d .
O1 O 0.0323(2) 0.2725(2) 0.7883(2) 0.0492(8) Uani 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C14 Sn01 C13 125.2(2) . .
C14 Sn01 C12 116.01(17) . .
C13 Sn01 C12 118.32(19) . .
C14 Sn01 O2 93.93(14) . 2_546
C13 Sn01 O2 93.68(15) . 2_546
C12 Sn01 O2 89.07(14) . 2_546
C14 Sn01 O1 88.23(13) . .
C13 Sn01 O1 89.63(14) . .
C12 Sn01 O1 84.96(12) . .
O2 Sn01 O1 174.00(9) 2_546 .
C2 N3 C4 111.2(3) . .
C2 N1 C6 125.3(3) . .
C2 N1 H1 117.4 . .
C6 N1 H1 117.4 . .
N3 C4 C5 129.0(3) . .
N3 C4 N9 125.1(3) . .
C5 C4 N9 105.9(3) . .
C4 C5 N7 110.6(3) . .
C4 C5 C6 118.8(3) . .
N7 C5 C6 130.6(4) . .
C8 N9 C4 105.6(3) . .
C8 N9 C9 128.1(3) . .
C4 N9 C9 126.3(3) . .
C2 N2 H2A 120.0 . .
C2 N2 H2B 120.0 . .
H2A N2 H2B 120.0 . .
N3 C2 N2 119.3(3) . .
N3 C2 N1 124.0(3) . .
N2 C2 N1 116.7(3) . .
C8 N7 C5 104.3(3) . .
C11 C10 C9 113.9(3) . .
C11 C10 H10A 108.8 . .
C9 C10 H10A 108.8 . .
C11 C10 H10B 108.8 . .
C9 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
O6 C6 N1 120.3(3) . .
O6 C6 C5 128.0(4) . .
N1 C6 C5 111.7(3) . .
N9 C9 C10 111.5(3) . .
N9 C9 H9A 109.3 . .
C10 C9 H9A 109.3 . .
N9 C9 H9B 109.3 . .
C10 C9 H9B 109.3 . .
H9A C9 H9B 108.0 . .
N7 C8 N9 113.4(3) . .
N7 C8 H8 123.3 . .
N9 C8 H8 123.3 . .
Sn01 C13 H13A 109.5 . .
Sn01 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
Sn01 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Sn01 C14 H14A 109.5 . .
Sn01 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
Sn01 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Sn01 C12 H12A 109.5 . .
Sn01 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
Sn01 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 O2 Sn01 125.9(3) . 2_556
O1 C11 O2 124.0(4) . .
O1 C11 C10 120.7(3) . .
O2 C11 C10 115.2(4) . .
C11 O1 Sn01 137.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn01 C14 2.101(4) .
Sn01 C13 2.107(4) .
Sn01 C12 2.109(4) .
Sn01 O2 2.190(2) 2_546
Sn01 O1 2.440(3) .
N3 C2 1.325(4) .
N3 C4 1.348(5) .
O6 C6 1.230(4) .
N1 C2 1.368(5) .
N1 C6 1.375(4) .
N1 H1 0.8600 .
C4 C5 1.368(5) .
C4 N9 1.374(4) .
C5 N7 1.380(4) .
C5 C6 1.413(5) .
N9 C8 1.367(4) .
N9 C9 1.448(4) .
N2 C2 1.330(4) .
N2 H2A 0.8600 .
N2 H2B 0.8600 .
N7 C8 1.303(4) .
C10 C11 1.509(5) .
C10 C9 1.515(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C8 H8 0.9300 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
O2 C11 1.272(4) .
O2 Sn01 2.190(2) 2_556
C11 O1 1.229(4) .
