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_7230794
_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 O3, C16 H27 N, F, 3(H2 O)'
_chemical_formula_sum            'C43 H66 F N8 O6'
_chemical_formula_weight         810.02
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-25 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.8500(10)
_cell_length_b                   13.8500(10)
_cell_length_c                   43.014(4)
_cell_measurement_reflns_used    1617
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.8370
_cell_measurement_theta_min      3.7240
_cell_volume                     7145.6(10)
_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 0.998
_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  0.0254
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            6282
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.941
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       plate
_exptl_crystal_F_000             2621.9
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
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_exptl_transmission_factor_max   0.984
_exptl_transmission_factor_min   0.978
_refine_diff_density_max         0.266
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         2816
_refine_ls_number_restraints     15
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_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+9.9010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2513
_refine_ls_wR_factor_ref         0.2837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1785
_reflns_number_total             2816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00611c2.cif
_cod_data_source_block           Tren-Ph-NCO-TBAF
_cod_depositor_comments
'Adding full bibliography for 7230787--7230794.cif.'
_cod_original_cell_volume        7145.6(12)
_cod_database_code               7230794
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              50340