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_4507641
_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         'C48 H90 N10 O8 Sn4'
_chemical_formula_sum            'C48 H90 N10 O8 Sn4'
_chemical_formula_weight         1410.06
_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                104.306(6)
_cell_angle_beta                 102.130(5)
_cell_angle_gamma                101.758(5)
_cell_formula_units_Z            1
_cell_length_a                   10.903(5)
_cell_length_b                   11.744(5)
_cell_length_c                   12.783(6)
_cell_measurement_reflns_used    5537
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      3.4
_cell_volume                     1493.1(12)
_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 0.980
_diffrn_measured_fraction_theta_max 0.974
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8155
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    1.708
_exptl_absorpt_correction_T_max  0.7263
_exptl_absorpt_correction_T_min  0.7263
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al, 1968'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.109
_refine_diff_density_min         -2.065
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5537
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1025P)^2^+9.0918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                4505
_reflns_number_total             5537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3018776_si_002.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1493.1(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507641