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_4504568
_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            'C78 H108 O18 Sn6'
_chemical_formula_weight         2045.78
_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                110.687(7)
_cell_angle_beta                 111.860(6)
_cell_angle_gamma                97.688(7)
_cell_formula_units_Z            1
_cell_length_a                   12.790(5)
_cell_length_b                   12.802(5)
_cell_length_c                   14.324(6)
_cell_measurement_temperature    150(2)
_cell_volume                     1939.0(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker AXS Smart Apex'
_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  0.1361
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8496
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.619
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0785P)^2^+1.6370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                4794
_reflns_number_total             5514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050323csi20050707_065511.cif
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504568