Oxyanion-Encapsulated Caged Supramolecular Frameworks of a Tris(urea) Receptor: Evidence of Hydroxide- and Fluoride-Ion-Induced Fixation of Atmospheric CO2 as a Trapped CO32- Anion
Sandeep Kumar Dey; Romen Chutia; Gopal Das; Inorganic Chemistry 51 (2012) 1727–1738; doi:10.1021/ic2020379

data_4328216
_publ_section_title
;
 Oxyanion-Encapsulated Caged Supramolecular Frameworks of a Tris(urea)
 Receptor: Evidence of Hydroxide- and Fluoride-Ion-Induced Fixation of
 Atmospheric CO2 as a Trapped CO32- Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1727
_journal_page_last               1738
_journal_paper_doi               10.1021/ic2020379
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         '2(C27 H30 N10 O9), 2(C16 H36 N), O4 S'
_chemical_formula_sum            'C86 H132 N22 O22 S'
_chemical_formula_weight         1858.21
_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                 98.705(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.9827(10)
_cell_length_b                   13.3103(6)
_cell_length_c                   33.5349(15)
_cell_measurement_reflns_used    9436
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.56
_cell_measurement_theta_min      2.34
_cell_volume                     10140.4(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41939
_diffrn_reflns_theta_full        19.60
_diffrn_reflns_theta_max         19.60
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       block
_exptl_crystal_F_000             3976
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         4384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0800P)^2^+16.3834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                3646
_reflns_number_total             4384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2020379_si_002_3.cif
_cod_data_source_block           Sulfate-complex
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4328216