Peroxide solvation by a toroidal lithium inverse crown ether complex assembled by multidentate polyimido sulfonates
Margret Mainholz; Elena Carl; Ella Kriemen; Dietmar Stalke; Chem.Commun. 47 (2011) 10948–; doi:10.1039/c1cc14466a

data_7106921
_publ_section_title
;
 Peroxide solvation by a toroidal lithium inverse crown ether complex
 assembled by multidentate polyimido sulfonates
;
_journal_name_full               Chem.Commun.
_journal_page_first              10948
_journal_paper_doi               10.1039/c1cc14466a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C42 H96 Li6 N12 O2 S4'
_chemical_formula_sum            'C42 H96 Li6 N12 O2 S4'
_chemical_formula_weight         971.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.829(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6080(9)
_cell_length_b                   14.0907(14)
_cell_length_c                   24.267(3)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.6665
_cell_measurement_theta_min      2.234
_cell_volume                     2900.2(6)
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_collection       'Apex v2010.7-0'
_computing_data_reduction        'SAINT V7.68A'
_computing_structure_refinement  'SHELXL in SHELXTL 2008/4 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS in SHELXTL 2008/4 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex II with D8-Goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'INCOATEC quazar mirror optics'
_diffrn_radiation_source         'INCOATEC Mo micro source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            56834
_diffrn_reflns_theta_full        25.72
_diffrn_reflns_theta_max         25.72
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6742
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+3.8993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                4483
_reflns_number_total             5526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14466a.txt
_cod_data_source_block           p21c
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7106921