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_7720139
_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(C H O3), 2(C4 H12 N)'
_chemical_formula_sum            'C38 H50 N14 O18'
_chemical_formula_weight         990.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_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                 121.710(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.884(5)
_cell_length_b                   7.6616(10)
_cell_length_c                   20.711(3)
_cell_measurement_reflns_used    5200
_cell_measurement_temperature    180.00
_cell_measurement_theta_max      24.743
_cell_measurement_theta_min      2.312
_cell_volume                     4574.1(11)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0805
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24936
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.128
_diffrn_reflns_theta_max         25.128
_diffrn_reflns_theta_min         2.312
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1500 before and 0.0976 after correction.
The Ratio of minimum to maximum transmission is 0.6327.
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    1.439
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4069
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0788P)^2^+17.6790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2856
_reflns_number_total             4069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt03056k2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7720137--7720140.cif.'
_cod_original_cell_volume        4574.1(10)
_cod_database_code               7720139
_shelx_shelxl_version_number     2025/1
_shelx_estimated_absorpt_t_max   0.981
_shelx_estimated_absorpt_t_min   0.978
_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, All O(H) groups
2. Restrained distances
 N00A-C00W \\sim N00A-C2
 with sigma of 0.02
 N00A-C00X \\sim N00A-C3
 with sigma of 0.02
 N00A-C00Y \\sim N00A-C1
 with sigma of 0.02
 N00A-C00Z \\sim N00A-C0
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C00Y \\sim C1 \\sim N00A \\sim C00W \\sim C00X \\sim C00Z \\sim C2 \\sim C3
\\sim C0: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=1-FVAR(1)
 Sof(C00W)=Sof(H00A)=Sof(H00B)=Sof(H00C)=Sof(C00X)=Sof(H00D)=Sof(H00E)=
 Sof(H00F)=Sof(C00Y)=Sof(H00G)=Sof(H00H)=Sof(H00I)=Sof(C00Z)=Sof(H00J)=
 Sof(H00K)=Sof(H00L)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N006(H006), N007(H007), N008(H008), N009(H009), C00M(H00M), C00O(H00O),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V)
5.b Idealised Me refined as rotating group:
 C00W(H00A,H00B,H00C), C00X(H00D,H00E,H00F), C00Y(H00G,H00H,H00I), C00Z(H00J,
 H00K,H00L), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C0(H0A,H0B,H0C)
5.c Idealised tetrahedral OH refined as rotating group:
 O004(H004)
;
_shelx_res_checksum              46438
_shelx_hkl_checksum              16
_olex2_submission_special_instructions 'No special instructions were received'