A cascade of reactions involving anchimeric assistance leads to a highly 'crowded' hexa(alkylcarboxy)benzeneElectronic supplementary data (ESI) available: general methods, materials and X-ray data. See http://www.rsc.org/suppdata/cc/b1/b105569k/
Hennrich, Gunther; Lynch, Vincent M.; Anslyn, Eric V.; Chemical Communications  (2001) 2436–; doi:10.1039/b105569k

data_7114967
_publ_section_title
;
 A cascade of reactions involving anchimeric assistance leads to a highly
 'crowded' hexa(alkylcarboxy)benzeneElectronic supplementary data (ESI)
 available: general methods, materials and X-ray data. See
 http://www.rsc.org/suppdata/cc/b1/b105569k/
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2436
_journal_paper_doi               10.1039/b105569k
_journal_year                    2001
_chemical_formula_sum            'C96 H120 O12'
_chemical_formula_weight         1465.92
_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                82.191(4)
_cell_angle_beta                 79.886(3)
_cell_angle_gamma                63.025(2)
_cell_formula_units_Z            1
_cell_length_a                   10.5161(5)
_cell_length_b                   11.3542(7)
_cell_length_c                   18.823(2)
_cell_measurement_temperature    153(2)
_cell_volume                     1967.8(3)
_computing_cell_refinement       'HKL Scalepak (Otwinoski and Minor, 1997)'
_computing_data_collection       'Collect, Nonius BV, 2000'
_computing_data_reduction
'Denzo and Scalepak (Otwinoski and Minor, 1997)'
_computing_molecular_graphics    'SHELXTL-Plus 5.1, XP, Bruker-AXS, 1998'
_computing_publication_material  'SHELXTL-Plus, XCIF, Bruker-AXS, 1998'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.821
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w-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  0.0785
_diffrn_reflns_av_sigmaI/netI    0.1550
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11370
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathes
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0066(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.2235
_refine_ls_R_factor_gt           0.1093
_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^)+(0.0371P)^2^+4.0544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.2334
_reflns_number_gt                3523
_reflns_number_total             7389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105569k.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114967