Synthesis of Molecular Nanostructures by Multicomponent Condensation Reactions in a Ball Mill
Burçak Içli; Nicolas Christinat; Justus Tönnemann; Christian Schüttler; Rosario Scopelliti; Kay Severin; Journal of the American Chemical Society 131 (2009) 3154–3155; doi:10.1021/ja809279s

data_4104288
_publ_section_title
;
 Synthesis of Molecular Nanostructures by Multicomponent Condensation
 Reactions in a Ball Mill
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3154
_journal_page_last               3155
_journal_paper_doi               10.1021/ja809279s
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C123 H120 B6 N6 O12'
_chemical_formula_sum            'C123 H120 B6 N6 O12'
_chemical_formula_weight         1939.11
_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                82.86(7)
_cell_angle_beta                 74.86(6)
_cell_angle_gamma                63.57(4)
_cell_formula_units_Z            2
_cell_length_a                   17.665(8)
_cell_length_b                   18.127(10)
_cell_length_c                   30.45(3)
_cell_measurement_reflns_used    43
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      10.578
_cell_measurement_theta_min      3.386
_cell_volume                     8428(11)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1681
_diffrn_reflns_av_sigmaI/netI    0.2384
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            76212
_diffrn_reflns_theta_full        22.99
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    0.048
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10, Sheldrick, G.M., 2003'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1300
_refine_ls_number_reflns         22857
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.2687
_refine_ls_R_factor_gt           0.1541
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3645
_refine_ls_wR_factor_ref         0.4199
_reflns_number_gt                7152
_reflns_number_total             22857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja809279s_si_002.cif
_cod_data_source_block           cage_6
_cod_original_cell_volume        8429(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4104288