Direct CO<sub>2</sub> Capture from Air via Crystallization with a Trichelating Iminoguanidine Ligand.
Cai, He; Zhang, Xingwang; Lei, Lecheng; Xiao, Chengliang; ACS omega 5 (2020) 20428–20437; doi:10.1021/acsomega.0c02460

data_4517888
_publ_section_title
;
 Direct CO<sub>2</sub> Capture from Air via Crystallization with a
 Trichelating Iminoguanidine Ligand.
;
_journal_issue                   32
_journal_name_full               'ACS omega'
_journal_page_first              20428
_journal_page_last               20437
_journal_paper_doi               10.1021/acsomega.0c02460
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         'C12 H20 N12, C O3, 5(H2 O)'
_chemical_formula_sum            'C13 H30 N12 O8'
_chemical_formula_weight         482.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                106.939(3)
_cell_angle_beta                 98.293(3)
_cell_angle_gamma                96.435(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1746(5)
_cell_length_b                   11.1625(7)
_cell_length_c                   13.3590(9)
_cell_measurement_reflns_used    8922
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.111
_cell_measurement_theta_min      2.544
_cell_volume                     1138.52(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  "'BRUKER apex III'"
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41358
_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         27.581
_diffrn_reflns_theta_min         2.758
_exptl_absorpt_coefficient_mu    0.117
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5253
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0662
_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^)+(0.0800P)^2^+0.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2976
_reflns_number_total             5253
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c02460_si_002.cif
_cod_data_source_block           x
_cod_depositor_comments          'Adding full bibliography for 4517888.cif.'
_cod_database_code               4517888
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              41525
_shelx_hkl_checksum              15609