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_4328214
_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_sum            'C27 H30 N10 O9'
_chemical_formula_weight         638.61
_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                99.512(2)
_cell_angle_beta                 98.195(2)
_cell_angle_gamma                109.6650(10)
_cell_formula_units_Z            4
_cell_length_a                   13.0495(4)
_cell_length_b                   13.4255(4)
_cell_length_c                   19.0544(9)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      2.18
_cell_volume                     3028.9(2)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37783
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.0094(10)
_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   0.964
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         11778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0461
_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^)+(0.1100P)^2^+0.3811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1691
_reflns_number_gt                10284
_reflns_number_total             14232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2020379_si_002_1.cif
_cod_data_source_block           Urea-Ligand
_cod_original_cell_volume        3028.94(19)
_cod_database_code               4328214