Cyclic (H2O)6confined hexameric host–guest assemblies and aerial CO2fixation by electron-rich neutral urea/thiourea scaffolds
Manna, Utsab; Das, Gopal; CrystEngComm 20 (2018) 3741–; doi:10.1039/C8CE00611C

data_7230789
_publ_section_title
;
 Cyclic (H2O)6confined hexameric host--guest assemblies and aerial
 CO2fixation by electron-rich neutral urea/thiourea scaffolds
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              3741
_journal_paper_doi               10.1039/C8CE00611C
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C27 H33 N7 S3, C16 H36 N, C2 H3 O2'
_chemical_formula_sum            'C45 H72 N8 O2 S3'
_chemical_formula_weight         853.29
_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
;
2017-12-08 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                102.863(7)
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_cell_angle_gamma                97.109(8)
_cell_formula_units_Z            2
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_cell_measurement_reflns_used    3460
_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      3.3620
_cell_volume                     2482.9(4)
_computing_cell_refinement       'Bruker SMART'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
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_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16084
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_description       needle
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_refine_ls_R_factor_gt           0.0815
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_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.2219
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4090
_reflns_number_total             8626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00611c2.cif
_cod_data_source_block           T-Ph-ncs-TBAOCOCH3
_cod_depositor_comments
'Adding full bibliography for 7230787--7230794.cif.'
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