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_7043505
_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 H20 Cl2 N4 O2, 2(C16 H36 N), 2(Br)'
_chemical_formula_sum            'C54 H92 Br2 Cl2 N6 O2'
_chemical_formula_weight         1088.04
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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
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_cell_angle_gamma                90
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_cell_length_c                   31.7134(11)
_cell_measurement_reflns_used    8479
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.24
_cell_measurement_theta_min      2.48
_cell_volume                     12275.0(7)
_computing_cell_refinement       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.968
_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  0.1291
_diffrn_reflns_av_unetI/netI     0.1293
_diffrn_reflns_Laue_measured_fraction_full 0.876
_diffrn_reflns_Laue_measured_fraction_max 0.968
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_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
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_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            96099
_diffrn_reflns_point_group_measured_fraction_full 0.876
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_diffrn_reflns_theta_min         1.284
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.5885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5199
_reflns_number_total             10728
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01697b2.cif
_cod_data_source_block           MPDA-Cl-Me-TBABr-1d
_cod_database_code               7043505
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_shelx_res_checksum              85490