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_7043506
_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 H19 Br2 N4 O2, C22 H20 Br2 N4 O2, 2(C16 H36 N), O4 S'
_chemical_formula_sum            'C76 H111 Br4 N10 O8 S'
_chemical_formula_weight         1644.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                74.842(4)
_cell_angle_beta                 84.573(4)
_cell_angle_gamma                84.538(4)
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_cell_length_b                   16.2776(7)
_cell_length_c                   20.7926(9)
_cell_measurement_reflns_used    3223
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.7770
_cell_measurement_theta_min      3.3340
_cell_volume                     4151.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.875
_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  0.0621
_diffrn_reflns_av_unetI/netI     0.1943
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37580
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.849
_diffrn_reflns_theta_min         2.865
_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'yellowish white'
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_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   0.654
_exptl_transmission_factor_min   0.551
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.324
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_refine_ls_extinction_coef       0.00040(15)
_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   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.088
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_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.2317
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9516
_reflns_number_total             20041
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01697b2.cif
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_cod_database_code               7043506
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              26469