CO2 capture from ambient air via crystallization with tetraalkylammonium hydroxides
Mishra, Manish Kumar; Smetana, Volodymyr; Hiti, Ethan A.; Wineinger, Hannah B.; Qu, Fengrui; Mudring, Anja-Verena; Rogers, Robin D.; Dalton Transactions  (2022) –; doi:10.1039/D2DT02262A

data_7711722
_publ_section_title
;
 CO2 capture from ambient air via crystallization with tetraalkylammonium
 hydroxides
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02262A
_journal_year                    2022
_chemical_formula_sum            'C25 H49 N7 O6'
_chemical_formula_weight         543.71
_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
_audit_update_record
;
2022-05-01 deposited with the CCDC.	2022-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                92.593(5)
_cell_angle_beta                 90.061(5)
_cell_angle_gamma                99.413(5)
_cell_formula_units_Z            2
_cell_length_a                   7.8643(10)
_cell_length_b                   9.6531(12)
_cell_length_c                   20.203(2)
_cell_measurement_reflns_used    37931
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.666
_cell_measurement_theta_min      2.324
_cell_volume                     1511.5(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37931
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.666
_diffrn_reflns_theta_min         2.324
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         6239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0335P)^2^+0.8752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4307
_reflns_number_total             6239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02262a1.cif
_cod_data_source_block           s1_a
_cod_database_code               7711722
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              92625