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_7720140
_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         'C2 H6 O S, C7 H6 N3 O3'
_chemical_formula_sum            'C9 H12 N3 O4 S'
_chemical_formula_weight         258.28
_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   mixed
_audit_creation_date             2024-08-31
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-12-19 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.455(7)
_cell_length_b                   5.2126(19)
_cell_length_c                   21.007(8)
_cell_measurement_reflns_used    1280
_cell_measurement_temperature    180.00
_cell_measurement_theta_max      23.06
_cell_measurement_theta_min      2.42
_cell_volume                     2271.1(14)
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.2333
_diffrn_reflns_av_unetI/netI     0.1640
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15658
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.838
_diffrn_reflns_theta_min         2.422
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5371
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1474 before and 0.0823 after correction.
The Ratio of minimum to maximum transmission is 0.7206.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       needle
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_gt           0.0655
_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^)+(0.0717P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1618
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1223
_reflns_number_total             2432
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt03056k2.cif
_cod_data_source_block           mo_wb_20240827_sxw_01_0m_a
_cod_depositor_comments
'Adding full bibliography for 7720137--7720140.cif.'
_cod_database_code               7720140
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1)
2.b Idealised Me refined as rotating group:
 C00G(H00A,H00B,H00C), C00H(H00D,H00E,H00F)
;
_shelx_res_checksum              84642
_shelx_hkl_checksum              29384
_olex2_submission_special_instructions 'No special instructions were received'