Fixation of Atmospheric CO2 as Novel Carbonate-(Water)2-Carbonate Cluster and Entrapment of Double Sulfate Within Linear Tetrameric Barrel of Neutral Bis-Urea Scaffold
Manna, Utsab; Kayal, Santanu; Samanta, Soham; Das, Gopal; Dalton Trans.  (2017) –; doi:10.1039/C7DT01697B

data_7043507
_publ_section_title
;
 Fixation of Atmospheric CO2 as Novel Carbonate-(Water)2-Carbonate Cluster
 and Entrapment of Double Sulfate Within Linear Tetrameric Barrel of
 Neutral Bis-Urea Scaffold
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01697B
_journal_year                    2017
_chemical_formula_moiety
'C22 H18 Cl2 N4 O2, 3(C22 H20 Cl2 N4 O2), 4(C16 H36 N), 2(C O3), 2(H2O)'
_chemical_formula_sum            'C154 H226 Cl8 N20 O16'
_chemical_formula_weight         2893.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-28 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.383(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.8876(14)
_cell_length_b                   23.2640(9)
_cell_length_c                   24.7611(11)
_cell_measurement_reflns_used    3481
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.3330
_cell_measurement_theta_min      3.3420
_cell_volume                     16502.5(13)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'CCD and area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_unetI/netI     0.2174
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42484
_diffrn_reflns_point_group_measured_fraction_full 0.716
_diffrn_reflns_point_group_measured_fraction_max 0.603
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.770
_diffrn_reflns_theta_min         3.043
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_description       needle
_exptl_crystal_F_000             6208.0
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   0.963
_exptl_transmission_factor_min   0.946
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.21(14)
_refine_ls_extinction_coef       0.00000(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1748
_refine_ls_number_reflns         39853
_refine_ls_number_restraints     982
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.2800
_refine_ls_R_factor_gt           0.1042
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1683P)^2^+0.7269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2619
_refine_ls_wR_factor_ref         0.3864
_reflns_Friedel_coverage         0.366
_reflns_Friedel_fraction_full    0.434
_reflns_Friedel_fraction_max     0.323
_reflns_number_gt                12984
_reflns_number_total             39853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01697b2.cif
_cod_data_source_block           MPDA-Cl-Me-TBACO3-H2O-1a
_cod_database_code               7043507
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              54926