#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:41:09 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179671 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/24/4512438.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_4512438
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         'C12 H12 Cl3 O Sn, 2(C8 H10 N5 O2), Cl, O'
_chemical_formula_sum            'C28 H32 Cl4 N10 O6 Sn'
_chemical_formula_weight         865.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9349(5)
_cell_length_b                   21.0223(9)
_cell_length_c                   13.1337(6)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.21
_cell_volume                     3571.3(3)
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24707
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744.0
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.520
_refine_diff_density_min         -1.800
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.274
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0628
_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)+(0.0507P)²+30.6819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                3041
_reflns_number_total             3420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501322w_si_002.cif
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512435--4512439.cif.
;
_cod_database_code               4512438
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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 0.6858 0.7500 0.1805 0.019 Uani 1 2 d S
Cl2 Cl 0.8182 0.7500 0.3302 0.021 Uani 1 2 d S
Cl1 Cl 0.8327 0.7500 0.0590 0.031 Uani 1 2 d S
Cl4 Cl 0.3993 0.2500 0.4819 0.029 Uani 1 2 d S
Cl3 Cl 0.5590 0.7500 0.0347 0.027 Uani 1 2 d S
O4 O 0.5382 0.7500 0.2849 0.029 Uani 1 2 d S
H4A H 0.5366 0.7500 0.3468 0.044 Uiso 1 2 d SR
H4B H 0.4781 0.7500 0.2666 0.044 Uiso 1 2 d SR
N9 N 0.8038 0.4449 0.4545 0.024 Uani 1 1 d .
O3 O 1.0171 0.3681 0.3295 0.031 Uani 1 1 d .
N7 N 0.6335 0.4638 0.4716 0.024 Uani 1 1 d .
N6 N 0.5578 0.6021 0.4854 0.027 Uani 1 1 d .
H6A H 0.5434 0.6420 0.4873 0.032 Uiso 1 1 calc R
H6B H 0.5090 0.5744 0.4889 0.032 Uiso 1 1 calc R
N1 N 0.7325 0.6267 0.4716 0.025 Uani 1 1 d .
C6 C 0.6541 0.5835 0.4772 0.023 Uani 1 1 d .
O2 O 0.8727 0.4092 0.2630 0.053 Uani 1 1 d .
C9 C 0.9000 0.4103 0.4429 0.026 Uani 1 1 d .
H9A H 0.8955 0.3707 0.4805 0.031 Uiso 1 1 calc R
H9B H 0.9558 0.4352 0.4721 0.031 Uiso 1 1 calc R
C5 C 0.6878 0.5203 0.4708 0.022 Uani 1 1 d .
N3 N 0.8696 0.5528 0.4567 0.023 Uani 1 1 d .
C4 C 0.7928 0.5094 0.4603 0.022 Uani 1 1 d .
C14 C 0.5861 0.5499 0.2091 0.032 Uani 1 1 d .
H14 H 0.5236 0.5281 0.2120 0.038 Uiso 1 1 calc R
C17 C 0.7715 0.6145 0.2010 0.025 Uani 1 1 d .
H17 H 0.8344 0.6359 0.1981 0.031 Uiso 1 1 calc R
C12 C 0.6794 0.6488 0.1965 0.022 Uani 1 1 d .
C10 C 0.9251 0.3959 0.3346 0.026 Uani 1 1 d .
C8 C 0.7063 0.4205 0.4621 0.026 Uani 1 1 d .
H8 H 0.6925 0.3771 0.4607 0.031 Uiso 1 1 calc R
C16 C 0.7703 0.5487 0.2097 0.030 Uani 1 1 d .
H16 H 0.8321 0.5262 0.2128 0.037 Uiso 1 1 calc R
C13 C 0.5867 0.6158 0.2001 0.027 Uani 1 1 d .
H13 H 0.5245 0.6379 0.1965 0.033 Uiso 1 1 calc R
C2 C 0.8346 0.6104 0.4620 0.025 Uani 1 1 d .
H2 H 0.8826 0.6433 0.4592 0.030 Uiso 1 1 calc R
C15 C 0.6778 0.5168 0.2138 0.033 Uani 1 1 d .
H15 H 0.6771 0.4727 0.2197 0.039 Uiso 1 1 calc R
C11 C 1.0530 0.3506 0.2270 0.083 Uani 1 1 d .
H11A H 1.0086 0.3182 0.1995 0.125 Uiso 1 1 calc R
H11B H 1.1224 0.3347 0.2310 0.125 Uiso 1 1 calc R
H11C H 1.0513 0.3873 0.1837 0.125 Uiso 1 1 calc R
O5 O 0.2131 0.7500 0.6912 0.274 Uani 1 2 d S
H1 H 0.7166 0.6664 0.4679 0.029 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
C12 Sn1 C12 167.8 . 8_575
C12 Sn1 O4 84.9 . .
C12 Sn1 O4 84.9 8_575 .
C12 Sn1 Cl1 95.3 . .
C12 Sn1 Cl1 95.3 8_575 .
O4 Sn1 Cl1 175.7 . .
C12 Sn1 Cl3 92.8 . .
C12 Sn1 Cl3 92.8 8_575 .
O4 Sn1 Cl3 85.1 . .
Cl1 Sn1 Cl3 90.6 . .
C12 Sn1 Cl2 87.2 . .
C12 Sn1 Cl2 87.2 8_575 .
O4 Sn1 Cl2 95.4 . .
Cl1 Sn1 Cl2 89.0 . .
Cl3 Sn1 Cl2 179.5 . .
Sn1 O4 H4A 127.1 . .
Sn1 O4 H4B 127.1 . .
H4A O4 H4B 105.7 . .
C4 N9 C8 105.9 . .
C4 N9 C9 126.4 . .
C8 N9 C9 127.7 . .
C10 O3 C11 116.1 . .
C8 N7 C5 103.4 . .
C6 N6 H6A 120.0 . .
C6 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
C6 N1 C2 123.6 . .
C6 N1 H1 118.1 . .
C2 N1 H1 118.0 . .
N6 C6 N1 120.8 . .
N6 C6 C5 125.7 . .
N1 C6 C5 113.5 . .
N9 C9 C10 112.9 . .
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 . .
N7 C5 C4 111.0 . .
N7 C5 C6 131.2 . .
C4 C5 C6 117.9 . .
C2 N3 C4 111.9 . .
N3 C4 N9 126.3 . .
N3 C4 C5 127.9 . .
N9 C4 C5 105.8 . .
C15 C14 C13 120.2 . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C16 C17 C12 120.6 . .
C16 C17 H17 119.7 . .
C12 C17 H17 119.7 . .
C13 C12 C17 118.6 . .
C13 C12 Sn1 122.3 . .
C17 C12 Sn1 119.0 . .
O2 C10 O3 124.9 . .
O2 C10 C9 125.6 . .
O3 C10 C9 109.4 . .
N7 C8 N9 114.0 . .
N7 C8 H8 123.0 . .
N9 C8 H8 123.0 . .
C15 C16 C17 120.0 . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C12 C13 C14 120.4 . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
N3 C2 N1 125.2 . .
N3 C2 H2 117.4 . .
N1 C2 H2 117.4 . .
C16 C15 C14 120.1 . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
O3 C11 H11A 109.5 . .
O3 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
O3 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C12 2.1397 .
Sn1 C12 2.1397 8_575
Sn1 O4 2.3511 .
Sn1 Cl1 2.4809 .
Sn1 Cl3 2.5206 .
Sn1 Cl2 2.6080 .
O4 H4A 0.8128 .
O4 H4B 0.8128 .
N9 C4 1.3649 .
N9 C8 1.3657 .
N9 C9 1.4501 .
O3 C10 1.3273 .
O3 C11 1.4704 .
N7 C8 1.3149 .
N7 C5 1.3793 .
N6 C6 1.3103 .
N6 H6A 0.8600 .
N6 H6B 0.8600 .
N1 C6 1.3644 .
N1 C2 1.3703 .
N1 H1 0.8599 .
C6 C5 1.4004 .
O2 C10 1.1915 .
C9 C10 1.4897 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C5 C4 1.3844 .
N3 C2 1.2948 .
N3 C4 1.3489 .
C14 C15 1.3768 .
C14 C13 1.3907 .
C14 H14 0.9300 .
C17 C16 1.3875 .
C17 C12 1.3948 .
C17 H17 0.9300 .
C12 C13 1.3860 .
C8 H8 0.9300 .
C16 C15 1.3726 .
C16 H16 0.9300 .
C13 H13 0.9300 .
C2 H2 0.9300 .
C15 H15 0.9300 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
