Alkali and alkaline earth metal ion binding by a foldamer capsule: selective recognition of magnesium hydrate
Mateus, Pedro; Wicher, Barbara; Ferrand, Yann; Huc, Ivan; Chem. Commun.  (2017) –; doi:10.1039/C7CC05422J

data_7120491
_publ_section_title
;
 Alkali and alkaline earth metal ion binding by a foldamer capsule:
 selective recognition of magnesium hydrate
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC05422J
_journal_year                    2017
_chemical_formula_moiety
'C161 H151 N35 O26 Na1, 0.7(C1 F3 O3 S1), C6 H5 Cl, 4.17(C1 H1 Cl3),6(H2 O), 6.43(O)'
_chemical_formula_sum
'C171.57 H172.15 Cl13.45 F2.1 N35 Na O40.53 S0.7'
_chemical_formula_weight         3934.93
_chemical_properties_physical    ', Air-sensitive'
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2017-07-08 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.218(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5626(4)
_cell_length_b                   49.2607(11)
_cell_length_c                   22.2525(6)
_cell_measurement_reflns_used    30011
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.92
_cell_measurement_theta_min      2.23
_cell_volume                     21749.8(9)
_computing_cell_refinement       'CrystalClear 2.1 b32, Rigaku 2014'
_computing_data_collection       'CrystalClear 2.1 b32, Rigaku 2014'
_computing_data_reduction        'CrystalClear 2.1 b32, Rigaku 2014'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'partial chi'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            89947
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        50.434
_diffrn_reflns_theta_max         50.434
_diffrn_reflns_theta_min         2.245
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    2.271
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       plate
_exptl_crystal_F_000             8162
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.556
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.736
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2249
_refine_ls_number_reflns         22533
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      3.735
_refine_ls_R_factor_all          0.2100
_refine_ls_R_factor_gt           0.1971
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4819
_refine_ls_wR_factor_ref         0.4971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18677
_reflns_number_total             22533
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc05422j2.cif
_cod_data_source_block           caps_Na
_cod_original_formula_sum
'C171.57 H172.15 Cl13.45 F2.10 N35 Na O40.53 S0.70'
_cod_database_code               7120491
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.659
_shelx_estimated_absorpt_t_max   0.956
_shelx_res_checksum              81105