Pseudopeptidic macrocycles as cooperative minimalistic synzyme systems for the remarkable activation and conversion of CO2 in the presence of the chloride anion
Esteve, Ferran; Altava, Belén; Burguete, M. Isabel; Bolte, Michael; García-Verdugo, Eduardo; Luis, Santiago V.; Green Chemistry 22 (2020) 4697–4705; doi:10.1039/D0GC01449D

data_7240807
_publ_section_title
;
 Pseudopeptidic macrocycles as cooperative minimalistic synzyme systems
 for the remarkable activation and conversion of CO2 in the presence of
 the chloride anion
;
_journal_issue                   14
_journal_name_full               'Green Chemistry'
_journal_page_first              4697
_journal_page_last               4705
_journal_paper_doi               10.1039/D0GC01449D
_journal_volume                  22
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C22 H34 N4 O2, 2(Cl), 0.5(H2 O)'
_chemical_formula_sum            'C22 H35 Cl2 N4 O2.5'
_chemical_formula_weight         466.44
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-04-07 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   11.20540(10)
_cell_length_b                   11.20540(10)
_cell_length_c                   83.0175(9)
_cell_measurement_reflns_used    16074
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      72.1790
_cell_measurement_theta_min      3.8980
_cell_volume                     10423.76(17)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       102
_diffrn_reflns_limit_l_min       -100
_diffrn_reflns_number            48906
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.4915
_diffrn_reflns_theta_max         72.224
_diffrn_reflns_theta_min         3.981
_exptl_absorpt_coefficient_mu    2.446
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       block
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.327
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Flack x determined using 3369 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.030(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         10188
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0700
_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^)+(0.0719P)^2^+14.7752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1783
_reflns_Friedel_coverage         0.681
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                9550
_reflns_number_total             10188
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0gc01449d2.cif
_cod_data_source_block           m_sq
_cod_depositor_comments
;Adding full bibliography for 7240807.cif.

 Adding full bibliography for 7240807.cif.
;
_cod_original_cell_volume        10423.8(2)
_cod_original_formula_sum        'C22 H35 Cl2 N4 O2.50'
_cod_database_code               7240807
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.624
_shelx_estimated_absorpt_t_max   0.796
_shelx_res_checksum              87236
_shelx_fab_checksum              94652