#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:41:09 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179671 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/24/4512435.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_4512435
loop_
_publ_author_name
'Kundu, Subrata'
'Mohapatra, Balaram'
'Mohapatra, Chandrajeet'
'Verma, Sandeep'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 Polymeric, Molecular and Ionic Organotin Complexes Containing
 Hypoxanthine, Adenine and 2-Aminopurine. Synthesis and Supramolecular
 Structures
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              247
_journal_paper_doi               10.1021/cg501322w
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C11 H16 N4 O3 Sn'
_chemical_formula_sum            'C11 H16 N4 O3 Sn'
_chemical_formula_weight         370.99
_chemical_name_systematic
;
 ? 
;
_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'
_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_date             2014-01-17
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.254(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.563(5)
_cell_length_b                   10.350(5)
_cell_length_c                   12.463(5)
_cell_measurement_reflns_used    5450
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.63
_cell_volume                     1399.3(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7630
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.63
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736.0
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0207P)²+0.7755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0488
_reflns_number_gt                2304
_reflns_number_total             2603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501322w_si_002.cif
_cod_data_source_block           complex1
_cod_depositor_comments
'Adding full bibliography for 4512435--4512439.cif.'
_cod_database_code               4512435
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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
Sn1 Sn 0.570097(15) 0.604468(15) 0.309615(13) 0.01283(7) Uani 1 1 d .
O2 O 0.49341(16) 0.79495(16) 0.20944(14) 0.0188(4) Uani 1 1 d .
O1 O 0.63952(16) 0.42714(15) 0.41230(14) 0.0151(4) Uani 1 1 d .
O6 O 1.05686(17) 0.15710(17) 0.21555(16) 0.0222(4) Uani 1 1 d .
N7 N 0.96744(19) 0.33158(19) 0.37138(18) 0.0171(5) Uani 1 1 d .
C14 C 0.6961(3) 0.7154(2) 0.4413(2) 0.0268(7) Uani 1 1 d .
H14A H 0.7786 0.6872 0.4528 0.040 Uiso 1 1 calc R
H14B H 0.6790 0.7043 0.5108 0.040 Uiso 1 1 calc R
H14C H 0.6878 0.8049 0.4200 0.040 Uiso 1 1 calc R
N9 N 0.86092(18) 0.24123(19) 0.47097(16) 0.0135(4) Uani 1 1 d .
N3 N 0.86205(18) 0.01677(19) 0.41488(17) 0.0155(5) Uani 1 1 d .
N1 N 0.9647(2) -0.0054(2) 0.28164(19) 0.0170(5) Uani 1 1 d .
C10 C 0.6489(2) 0.2071(2) 0.4647(2) 0.0143(5) Uani 1 1 d .
H10A H 0.6444 0.1281 0.4216 0.017 Uiso 1 1 calc R
H10B H 0.5999 0.1948 0.5133 0.017 Uiso 1 1 calc R
C8 C 0.9081(2) 0.3515(2) 0.4422(2) 0.0165(5) Uani 1 1 d .
H8 H 0.8990 0.4327 0.4701 0.020 Uiso 1 1 calc R
C9 C 0.7826(2) 0.2303(2) 0.5402(2) 0.0148(5) Uani 1 1 d .
H9A H 0.7882 0.3090 0.5839 0.018 Uiso 1 1 calc R
H9B H 0.8110 0.1592 0.5937 0.018 Uiso 1 1 calc R
C6 C 1.0001(2) 0.1229(2) 0.2778(2) 0.0172(6) Uani 1 1 d .
C11 C 0.5937(2) 0.3159(2) 0.3822(2) 0.0146(5) Uani 1 1 d .
C5 C 0.9578(2) 0.2003(2) 0.3519(2) 0.0148(5) Uani 1 1 d .
C12 C 0.6281(3) 0.5368(3) 0.1762(2) 0.0249(6) Uani 1 1 d .
H12A H 0.6424 0.6090 0.1342 0.037 Uiso 1 1 calc R
H12B H 0.5652 0.4825 0.1259 0.037 Uiso 1 1 calc R
H12C H 0.7029 0.4881 0.2081 0.037 Uiso 1 1 calc R
C13 C 0.3920(2) 0.5729(3) 0.3172(2) 0.0199(6) Uani 1 1 d .
H13A H 0.3990 0.5502 0.3939 0.030 Uiso 1 1 calc R
H13B H 0.3524 0.5039 0.2662 0.030 Uiso 1 1 calc R
H13C H 0.3439 0.6503 0.2949 0.030 Uiso 1 1 calc R
C4 C 0.8927(2) 0.1432(2) 0.4121(2) 0.0140(5) Uani 1 1 d .
C2 C 0.9013(2) -0.0519(2) 0.3469(2) 0.0171(5) Uani 1 1 d .
H2 H 0.8845 -0.1400 0.3427 0.021 Uiso 1 1 calc R
H1 H 0.982(3) -0.052(3) 0.245(3) 0.017(8) 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
_geom_angle_site_symmetry_1
O1 Sn1 O2 176.91(6) .
C14 Sn1 O2 89.35(9) .
C14 Sn1 O1 89.25(9) .
C14 Sn1 C12 117.95(12) .
C14 Sn1 C13 117.90(11) .
C12 Sn1 O2 91.40(9) .
C12 Sn1 O1 91.69(9) .
C12 Sn1 C13 124.13(11) .
C13 Sn1 O2 87.66(8) .
C13 Sn1 O1 90.56(9) .
C11 O2 Sn1 132.04(15) 2_655
C11 O1 Sn1 123.25(15) .
C8 N7 C5 104.2(2) .
C8 N9 C9 127.5(2) .
C8 N9 C4 105.8(2) .
C4 N9 C9 126.5(2) .
C2 N3 C4 110.9(2) .
C2 N1 C6 125.7(2) .
C11 C10 C9 113.7(2) .
N7 C8 N9 113.3(2) .
N9 C9 C10 110.6(2) .
O6 C6 N1 121.5(2) .
O6 C6 C5 128.6(2) .
N1 C6 C5 109.9(2) .
O2 C11 O1 123.3(2) 2_645
O2 C11 C10 120.6(2) 2_645
O1 C11 C10 116.1(2) .
N7 C5 C6 129.9(2) .
C4 C5 N7 110.8(2) .
C4 C5 C6 119.3(2) .
N3 C4 N9 125.3(2) .
N3 C4 C5 128.9(2) .
C5 C4 N9 105.9(2) .
N3 C2 N1 125.3(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O2 2.3378(18) .
Sn1 O1 2.2225(18) .
Sn1 C14 2.116(3) .
Sn1 C12 2.115(3) .
Sn1 C13 2.119(3) .
O2 C11 1.253(3) 2_655
O1 C11 1.268(3) .
O6 C6 1.230(3) .
N7 C8 1.308(3) .
N7 C5 1.378(3) .
N9 C8 1.366(3) .
N9 C9 1.455(3) .
N9 C4 1.374(3) .
N3 C4 1.359(3) .
N3 C2 1.302(3) .
N1 C6 1.396(3) .
N1 C2 1.357(3) .
C10 C9 1.525(3) .
C10 C11 1.510(3) .
C6 C5 1.429(4) .
C11 O2 1.253(3) 2_645
C5 C4 1.368(3) .
