Bicarbonate anion coordination assisted CO<sub>2</sub> capture by using urea-morpholine hybrid receptors in water.
Sun, Zhiwen; Wang, Ji; Nie, Qingling; Li, Na; Liu, Zhihua; Yang, Xiao-Juan; Zhao, Wei; Wu, Biao; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3703–3708; doi:10.1039/d5dt03056k

data_7720137
_publ_section_title
;
 Bicarbonate anion coordination assisted CO<sub>2</sub> capture by using
 urea-morpholine hybrid receptors in water.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3703
_journal_page_last               3708
_journal_paper_doi               10.1039/d5dt03056k
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety
'2(C14 H12 N6 O6), 2(C4 H12 N), 0.25(C4 O12), 2.6[C4H8O]'
_chemical_formula_sum            'C47.4 H68.8 N14 O17.6'
_chemical_formula_weight         1116.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-12-17
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-12-17 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.246(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.964(10)
_cell_length_b                   18.802(8)
_cell_length_c                   7.305(4)
_cell_measurement_reflns_used    875
_cell_measurement_temperature    180.00
_cell_measurement_theta_max      17.848
_cell_measurement_theta_min      2.789
_cell_volume                     2879(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1496
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8070
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        18.929
_diffrn_reflns_theta_max         18.929
_diffrn_reflns_theta_min         2.166
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.5403
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1654 before and 0.1036 after correction.
The Ratio of minimum to maximum transmission is 0.7259.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2025/1 (Sheldrick 2025)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1202
_refine_ls_number_restraints     215
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1177P)^2^+9.5253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2020
_refine_ls_wR_factor_ref         0.2274
_reflns_Friedel_coverage         0.000
_reflns_number_gt                775
_reflns_number_total             1202
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt03056k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7720137--7720140.cif.'
_cod_original_formula_sum        'C47.40 H68.80 N14 O17.60'
_cod_database_code               7720137
_shelx_shelxl_version_number     2025/1
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.982
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-C5 = O5-C5 = O2-C5
 1.31 with sigma of 0.02
 O3-C5
 1.31 with sigma of 0.02
3. Restrained planarity
 O3, C5, O2, O5
 with sigma of 0.05
4. Uiso/Uaniso restraints and constraints
C8 \\sim O1 \\sim N1 \\sim N4 \\sim C1 \\sim C4 \\sim C11 \\sim C10 \\sim C3
\\sim C6 \\sim N2 \\sim O4 \\sim O6: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
O3 \\sim C5 \\sim O2 \\sim O5: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(O3) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O5) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(C11) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(O6) \\sim Ueq,
Uanis(O4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Others
 Fixed Sof: H7A(0.5) H7B(0.5) H7C(0.5) H9A(0.5) H9B(0.5) H9C(0.5) O2(0.25)
 O5(0.25) O3(0.25)
6.a Riding coordinates:
 C7(H7A,H7B,H7C), C2(H2A,H2B,H2C), C9(H9A,H9B,H9C)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), C4(H4A), C10(H10), C11(H11), C3(H3)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              95494
_shelx_hkl_checksum              31713
_shelx_fab_checksum              23501
_olex2_submission_special_instructions 'No special instructions were received'