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_7043508
_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         '2(C22 H20 Cl2 N4 O2), 2(C16 H36 N), O4 S'
_chemical_formula_sum            'C76 H112 Cl4 N10 O8 S'
_chemical_formula_weight         1467.62
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-29 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                73.309(3)
_cell_angle_beta                 83.915(3)
_cell_angle_gamma                84.668(3)
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_cell_measurement_reflns_used    6475
_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      2.46
_cell_volume                     4158.2(3)
_computing_cell_refinement       'Bruker SMART'
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_computing_structure_solution    'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.1114
_diffrn_reflns_Laue_measured_fraction_full 0.981
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_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_point_group_measured_fraction_full 0.981
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_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'
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_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.2605
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12020
_reflns_number_total             19182
_reflns_threshold_expression     'I > 2\s(I)'
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