Highly effective capture and subsequent catalytic transformation of low-concentration CO2 by superbasic guanidines
Zhou, Hui; Chen, Wei; Liu, Ji-Hong; Zhang, Wen-Zhen; Lu, Xiao-Bing; Green Chemistry 22 (2020) 7832–7838; doi:10.1039/D0GC03009K

data_7241412
_publ_section_title
;
 Highly effective capture and subsequent catalytic transformation of
 low-concentration CO2 by superbasic guanidines
;
_journal_issue                   22
_journal_name_full               'Green Chemistry'
_journal_page_first              7832
_journal_page_last               7838
_journal_paper_doi               10.1039/D0GC03009K
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C28 H49 N7 O2'
_chemical_formula_sum            'C28 H49 N7 O2'
_chemical_formula_weight         515.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-12-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-16 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.59
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.003(7)
_cell_length_b                   19.823(11)
_cell_length_c                   16.309(9)
_cell_measurement_reflns_used    2267
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.04
_cell_measurement_theta_min      2.45
_cell_volume                     3608(4)
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.834
_diffrn_measured_fraction_theta_max 0.847
_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  0.0909
_diffrn_reflns_av_unetI/netI     0.1627
_diffrn_reflns_Laue_measured_fraction_full 0.834
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16091
_diffrn_reflns_point_group_measured_fraction_full 0.834
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         1.691
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1689 before and 0.0746 after correction. The Ratio of minimum to maximum transmission is 0.6774. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.949
_exptl_crystal_description       none
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.787
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.787
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0545P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1506
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2624
_reflns_number_total             6015
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0gc03009k2.cif
_cod_data_source_block           a_sq
_cod_depositor_comments
'Adding full bibliography for 7241409--7241413.cif.'
_cod_database_code               7241412
_shelx_shelxl_version_number     2018/3
_exptl_absorpt_special_details   block
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C19(H19), C26(H26), C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C14(H14A,H14B), C16(H16A,H16B)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C23(H23A,H23B,
 H23C), C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C1(H1A,H1B,H1C), C27(H27A,H27B,
 H27C), C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C3(H3A,H3B,H3C), C5(H5A,H5B,
 H5C), C17(H17A,H17B,H17C)
;
_shelx_res_checksum              21894
_shelx_fab_checksum              92865
_olex2_submission_special_instructions 'No special instructions were received'