Designer dendrimers: branched oligosulfonimides with controllable molecular architectures.
Lukin, Oleg; Gramlich, Volker; Kandre, Ramchandra; Zhun, Igor; Felder, Thorsten; Schalley, Christoph A; Dolgonos, Grigoriy; Journal of the American Chemical Society 128 (2006) 8964–8974; doi:10.1021/ja061606b

data_4101535
_publ_section_title
;
 Designer dendrimers: branched oligosulfonimides with controllable
 molecular architectures.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8964
_journal_page_last               8974
_journal_paper_doi               10.1021/ja061606b
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C36 H36 N2 O10 S4'
_chemical_formula_weight         784.91
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   19.8805(10)
_cell_length_b                   11.7498(6)
_cell_length_c                   31.4557(15)
_cell_measurement_temperature    293(2)
_cell_volume                     7347.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            49546
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         4.02
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  .92
_exptl_absorpt_correction_T_min  .90
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8460
_refine_ls_number_restraints     170
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                3383
_reflns_number_total             8460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja061606bsi20060313_111620.cif
_cod_data_source_block           simabs
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4101535