Influence of Aromatic Substituents on the Supramolecular Architectures of Monoorganooxotin Drums
Chandrasekhar, Vadapalli; Gopal, Kandasamy; Nagendran, Selvarajan; Steiner, Alexander; Zacchini, Stefano; Crystal Growth & Design 6 (2006) 267–; doi:10.1021/cg050323c

data_4504571
_publ_section_title
;
 Influence of Aromatic Substituents on the Supramolecular Architectures of
 Monoorganooxotin Drums
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              267
_journal_paper_doi               10.1021/cg050323c
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C67 H91 Cl3 N6 O18 Sn6'
_chemical_formula_weight         2086.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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            8
_cell_length_a                   32.336(3)
_cell_length_b                   32.336(3)
_cell_length_c                   15.235(2)
_cell_measurement_temperature    150(2)
_cell_volume                     15930(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker-AXS Smart Apex CCD'
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48645
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             8240
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         9423
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+40.1012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                6883
_reflns_number_total             9423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050323csi20050707_065511.cif
_cod_data_source_block           compound4
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               4504571