#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:41:09 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179671 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/24/4512439.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_4512439
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         'C30 H34 Cl4 N10 O4 Sn'
_chemical_formula_sum            'C30 H34 Cl4 N10 O4 Sn'
_chemical_formula_weight         859.18
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.821(5)
_cell_angle_beta                 92.830(5)
_cell_angle_gamma                99.652(5)
_cell_formula_units_Z            1
_cell_length_a                   7.073(5)
_cell_length_b                   11.034(5)
_cell_length_c                   12.475(5)
_cell_measurement_reflns_used    2708
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      3.24
_cell_volume                     863.3(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4433
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.756
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2976
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+10.0607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                2754
_reflns_number_total             2976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501322w_si_002.cif
_cod_data_source_block           complex5
_cod_depositor_comments
'Adding full bibliography for 4512435--4512439.cif.'
_cod_database_code               4512439
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.5000 1.0000 1.0000 0.01625(19) Uani 1 2 d S
Cl1 Cl 0.8159(2) 0.98227(14) 1.09658(13) 0.0178(3) Uani 1 1 d .
Cl2 Cl 0.6726(2) 1.01531(15) 0.82634(13) 0.0191(3) Uani 1 1 d .
N6 N 0.9880(8) 0.7064(5) 1.0061(5) 0.0211(12) Uani 1 1 d .
H6A H 1.0239 0.7935 1.0461 0.025 Uiso 1 1 calc R
H6B H 0.9985 0.6540 1.0403 0.025 Uiso 1 1 calc R
N1 N 0.8988(7) 0.7341(6) 0.8366(5) 0.0185(11) Uani 1 1 d .
N3 N 0.7860(7) 0.5570(5) 0.6431(5) 0.0195(11) Uani 1 1 d .
N9 N 0.7496(7) 0.3348(5) 0.6469(4) 0.0192(11) Uani 1 1 d .
N7 N 0.8520(8) 0.4013(5) 0.8407(5) 0.0191(11) Uani 1 1 d .
O1 O 0.3744(7) 0.1402(5) 0.5986(4) 0.0295(11) Uani 1 1 d .
O2 O 0.1515(8) 0.1958(5) 0.5029(5) 0.0381(13) Uani 1 1 d .
C6 C 0.9169(8) 0.6534(6) 0.8928(5) 0.0176(13) Uani 1 1 d .
C2 C 0.8388(9) 0.6861(6) 0.7179(6) 0.0204(13) Uani 1 1 d .
H2 H 0.8352 0.7499 0.6878 0.024 Uiso 1 1 calc R
C4 C 0.7956(8) 0.4744(6) 0.6982(5) 0.0171(13) Uani 1 1 d .
C5 C 0.8557(8) 0.5146(6) 0.8179(5) 0.0165(12) Uani 1 1 d .
C8 C 0.7870(10) 0.2981(7) 0.7363(6) 0.0231(14) Uani 1 1 d .
H8 H 0.7680 0.2076 0.7243 0.028 Uiso 1 1 calc R
C9 C 0.6867(10) 0.2449(7) 0.5201(6) 0.0235(14) Uani 1 1 d U
H9A H 0.6911 0.1519 0.5053 0.028 Uiso 1 1 calc R
H9B H 0.7761 0.2715 0.4735 0.028 Uiso 1 1 calc R
C10 C 0.4838(9) 0.2497(7) 0.4791(6) 0.0236(14) Uani 1 1 d .
H10A H 0.4800 0.3442 0.4996 0.028 Uiso 1 1 calc R
H10B H 0.4613 0.2009 0.3929 0.028 Uiso 1 1 calc R
C11 C 0.3178(10) 0.1929(6) 0.5268(6) 0.0258(15) Uani 1 1 d .
C12 C 0.185(3) 0.0815(13) 0.6645(9) 0.139(9) Uani 1 1 d .
H12A H 0.1190 0.1539 0.7050 0.209 Uiso 1 1 calc R
H12B H 0.2386 0.0535 0.7205 0.209 Uiso 1 1 calc R
H12C H 0.0955 0.0055 0.6036 0.209 Uiso 1 1 calc R
C13 C 0.4236(8) 0.7817(6) 0.9008(5) 0.0158(12) Uani 1 1 d .
C14 C 0.4407(9) 0.6956(6) 0.9560(6) 0.0215(13) Uani 1 1 d .
H14 H 0.4902 0.7323 1.0362 0.026 Uiso 1 1 calc R
C15 C 0.3829(10) 0.5546(7) 0.8897(6) 0.0255(15) Uani 1 1 d .
H15 H 0.3916 0.4975 0.9265 0.031 Uiso 1 1 calc R
C16 C 0.3130(9) 0.4989(7) 0.7703(6) 0.0253(15) Uani 1 1 d .
H16 H 0.2766 0.4046 0.7269 0.030 Uiso 1 1 calc R
C17 C 0.2966(9) 0.5830(7) 0.7145(6) 0.0240(14) Uani 1 1 d .
H17 H 0.2501 0.5456 0.6338 0.029 Uiso 1 1 calc R
C18 C 0.3504(9) 0.7234(7) 0.7803(6) 0.0214(13) Uani 1 1 d .
H18 H 0.3373 0.7798 0.7433 0.026 Uiso 1 1 calc R
H1 H 0.913(11) 0.811(8) 0.868(7) 0.03(2) 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'
Cl Cl 0.1484 0.1585 '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
C13 Sn1 C13 179.999(2) 2_677 .
C13 Sn1 Cl1 89.40(16) 2_677 .
C13 Sn1 Cl1 90.60(16) . .
C13 Sn1 Cl1 90.60(16) 2_677 2_677
C13 Sn1 Cl1 89.40(16) . 2_677
Cl1 Sn1 Cl1 180.0 . 2_677
C13 Sn1 Cl2 89.61(16) 2_677 2_677
C13 Sn1 Cl2 90.39(16) . 2_677
Cl1 Sn1 Cl2 89.69(6) . 2_677
Cl1 Sn1 Cl2 90.31(6) 2_677 2_677
C13 Sn1 Cl2 90.39(16) 2_677 .
C13 Sn1 Cl2 89.61(16) . .
Cl1 Sn1 Cl2 90.31(6) . .
Cl1 Sn1 Cl2 89.69(6) 2_677 .
Cl2 Sn1 Cl2 180.00(6) 2_677 .
C6 N6 H6A 120.0 . .
C6 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
C6 N1 C2 124.3(6) . .
C6 N1 H1 124(6) . .
C2 N1 H1 111(6) . .
C2 N3 C4 111.8(5) . .
C8 N9 C4 105.8(5) . .
C8 N9 C9 127.8(5) . .
C4 N9 C9 126.3(5) . .
C8 N7 C5 103.4(5) . .
C11 O1 C12 114.4(6) . .
N6 C6 N1 121.2(6) . .
N6 C6 C5 125.7(6) . .
N1 C6 C5 113.1(5) . .
N3 C2 N1 124.9(6) . .
N3 C2 H2 117.5 . .
N1 C2 H2 117.5 . .
N3 C4 N9 127.1(6) . .
N3 C4 C5 127.0(6) . .
N9 C4 C5 105.9(5) . .
C4 C5 N7 110.5(5) . .
C4 C5 C6 118.8(6) . .
N7 C5 C6 130.6(6) . .
N7 C8 N9 114.4(6) . .
N7 C8 H8 122.8 . .
N9 C8 H8 122.8 . .
N9 C9 C10 112.7(5) . .
N9 C9 H9A 109.0 . .
C10 C9 H9A 109.0 . .
N9 C9 H9B 109.0 . .
C10 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
C11 C10 C9 118.1(6) . .
C11 C10 H10A 107.8 . .
C9 C10 H10A 107.8 . .
C11 C10 H10B 107.8 . .
C9 C10 H10B 107.8 . .
H10A C10 H10B 107.1 . .
O2 C11 O1 124.0(7) . .
O2 C11 C10 123.3(6) . .
O1 C11 C10 112.7(6) . .
O1 C12 H12A 109.5 . .
O1 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
O1 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C18 C13 C14 118.8(6) . .
C18 C13 Sn1 120.0(4) . .
C14 C13 Sn1 121.1(5) . .
C15 C14 C13 119.5(6) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
C16 C15 C14 120.8(6) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C15 C16 C17 120.2(6) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C18 C17 C16 119.4(6) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C17 C18 C13 121.3(6) . .
C17 C18 H18 119.3 . .
C13 C18 H18 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C13 2.149(6) 2_677
Sn1 C13 2.149(6) .
Sn1 Cl1 2.561(2) .
Sn1 Cl1 2.561(2) 2_677
Sn1 Cl2 2.5908(17) 2_677
Sn1 Cl2 2.5908(17) .
N6 C6 1.315(8) .
N6 H6A 0.8600 .
N6 H6B 0.8600 .
N1 C6 1.362(8) .
N1 C2 1.363(8) .
N1 H1 0.76(8) .
N3 C2 1.308(8) .
N3 C4 1.361(8) .
N9 C8 1.365(8) .
N9 C4 1.369(8) .
N9 C9 1.466(8) .
N7 C8 1.313(8) .
N7 C5 1.390(8) .
O1 C11 1.334(8) .
O1 C12 1.78(2) .
O2 C11 1.208(9) .
C6 C5 1.393(9) .
C2 H2 0.9300 .
C4 C5 1.388(9) .
C8 H8 0.9300 .
C9 C10 1.516(9) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.503(10) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C18 1.393(9) .
C13 C14 1.405(9) .
C14 C15 1.394(9) .
C14 H14 0.9300 .
C15 C16 1.377(10) .
C15 H15 0.9300 .
C16 C17 1.390(10) .
C16 H16 0.9300 .
C17 C18 1.386(9) .
C17 H17 0.9300 .
C18 H18 0.9300 .
