Complexation of C-methyl pyrogallarene with small quaternary and tertiary alkyl ammonium cations
Antti Åhman; Minna Luostarinen; Kari Rissanen; Maija Nissinen; New Journal of Chemistry 31 (2007) 169–; doi:10.1039/b609117b

data_7052063
_publ_section_title
;
 Complexation of C-methyl pyrogallarene with small quaternary and
 tertiary alkyl ammonium cations
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              169
_journal_paper_doi               10.1039/b609117b
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         '2(C32 H32 O12), 3(C2 H6 O)'
_chemical_formula_sum            'C70 H82 O27'
_chemical_formula_weight         1355.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 131.685(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.6719(6)
_cell_length_b                   14.5214(5)
_cell_length_c                   20.4197(6)
_cell_measurement_temperature    173.0(1)
_cell_volume                     6349.3(4)
_computing_cell_refinement       Denzo-SMN
_computing_data_collection       Collect
_computing_data_reduction        Denzo-SMN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(1)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type
;
'Nonius Kappa APEX II'
;
_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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9463
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.9785
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.0033(5)
_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   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5779
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.0942
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1165P)^2^+31.5634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2198
_refine_ls_wR_factor_ref         0.2677
_reflns_number_gt                3725
_reflns_number_total             5779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609117b.txt
_cod_data_source_block           2PC1_EtOH
_cod_original_cell_volume        6349.3(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7052063