Polymeric, Molecular and Ionic Organotin Complexes Containing Hypoxanthine, Adenine and 2-Aminopurine. Synthesis and Supramolecular Structures
Kundu, Subrata; Mohapatra, Balaram; Mohapatra, Chandrajeet; Verma, Sandeep; Chandrasekhar, Vadapalli; Crystal Growth & Design 15 (2015) 247–; doi:10.1021/cg501322w

data_4512436
_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 &amp; Design'
_journal_page_first              247
_journal_paper_doi               10.1021/cg501322w
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C40 H68 N8 O6 Sn2'
_chemical_formula_sum            'C40 H68 N8 O6 Sn2'
_chemical_formula_weight         994.44
_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                77.482(2)
_cell_angle_beta                 89.515(3)
_cell_angle_gamma                89.422(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4055(13)
_cell_length_b                   12.6484(16)
_cell_length_c                   17.386(2)
_cell_measurement_reflns_used    9541
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.24
_cell_volume                     2233.7(5)
_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 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12954
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024.0
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.556
_refine_diff_density_min         -3.050
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7388
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      4.093
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0780
_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/[\s^2^(Fo^2^)+(0.0637P)^2^+36.3136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                6422
_reflns_number_total             7388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501322w_si_002.cif
_cod_data_source_block           complex2
_cod_depositor_comments
'Adding full bibliography for 4512435--4512439.cif.'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4512436