Supramolecular Signatures of Adenine-Containing Organostannoxane Assemblies
Chandrasekhar, Vadapalli; Kundu, Subrata; Kumar, Jitendra; Verma, Sandeep; Gopal, Kandasamy; Chaturbedi, Amaresh; Subramaniam, Kuppuswamy; Crystal Growth & Design 13 (2013) 1665–; doi:10.1021/cg3018776

data_4507639
_publ_section_title
;
 Supramolecular Signatures of Adenine-Containing Organostannoxane
 Assemblies
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1665
_journal_paper_doi               10.1021/cg3018776
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C32 H54 N10 O6 Sn2, 7(O)'
_chemical_formula_sum            'C32 H68 N10 O13 Sn2'
_chemical_formula_weight         1024.27
_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                79.096(5)
_cell_angle_beta                 74.690(5)
_cell_angle_gamma                85.081(6)
_cell_formula_units_Z            2
_cell_length_a                   10.877(5)
_cell_length_b                   13.682(5)
_cell_length_c                   16.048(6)
_cell_measurement_reflns_used    7790
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      4.1
_cell_volume                     2260.3(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND 3.1 d'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11618
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al, 1968'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.786
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7955
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1030P)^2^+0.5631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1818
_reflns_number_gt                6073
_reflns_number_total             7790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3018776_si_002.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        2260.3(15)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4507639