Double Helix of Opposite Charges to Form Channels with Unique CO2 Selectivity and Dynamics
Sozzani, Piero; Xing, Guolong; Bassanetti, Irene; Bracco, Silvia; Negroni, Mattia; Bezuidenhout, Charl; Ben, Teng; Comotti, Angiolina; Chemical Science  (2019) –; doi:10.1039/C8SC04376K

data_1550097
_publ_section_title
;
 Double Helix of Opposite Charges to Form Channels with Unique CO2
 Selectivity and Dynamics
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04376K
_journal_year                    2019
_chemical_formula_moiety         'C25 H16 O12 S4, 2(C8 H12 N4)'
_chemical_formula_sum            'C41 H40 N8 O12 S4'
_chemical_formula_weight         965.05
_chemical_name_systematic        'POS-1 273K'
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-08-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-09-01 deposited with the CCDC.
2018-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   25.1179(7)
_cell_length_b                   25.1179(7)
_cell_length_c                   7.6702(5)
_cell_measurement_reflns_used    3468
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.78
_cell_volume                     4839.2(4)
_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 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6929
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.293
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       needle
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.733
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2116
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.322
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0936
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2728
_refine_ls_wR_factor_ref         0.3100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1413
_reflns_number_total             2116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc04376k2.cif
_cod_data_source_block           pos-1273k
_cod_depositor_comments
;

2022-09-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C164 H160 N32 O48 S16'
_cod_original_formula_weight         3860.19
_cod_original_formula_moiety         '4(C25 H16 O12 S4), 8(C8 H12 N4)'
_cod_original_formula_units_Z            1
_cod_database_code               1550097
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.831
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 C3-H3
 1.08 with sigma of 0.01
 C4-H4
 1.08 with sigma of 0.01
 C6-H6
 1.08 with sigma of 0.01
 C7-H7
 1.08 with sigma of 0.01
 C8-H8
 1.08 with sigma of 0.01
 C10-H10
 1.08 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C10(H10)
3.b X=CH2 refined with riding coordinates:
 N1(H1a,H1b), N2(H2a,H2b)
;
_olex2_submission_special_instructions 'No special instructions were received'