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_7120493
_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 Ba1, 2(C1 F3 O3 S1), 6(C1 H1 Cl3), 7(H2 O)'
_chemical_formula_sum            'C169 H171 Ba Cl18 F6 N35 O39 S2'
_chemical_formula_weight         4269.96
_chemical_properties_physical    ', Air-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                70.405(3)
_cell_angle_beta                 78.648(2)
_cell_angle_gamma                75.477(3)
_cell_formula_units_Z            2
_cell_length_a                   21.6820(6)
_cell_length_b                   23.7632(9)
_cell_length_c                   26.0862(7)
_cell_measurement_reflns_used    17330
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.68
_cell_measurement_theta_min      2.13
_cell_volume                     12163.5(7)
_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     1.54178
_diffrn_reflns_av_R_equivalents  0.1577
_diffrn_reflns_av_unetI/netI     0.1036
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            78956
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        50.433
_diffrn_reflns_theta_max         50.433
_diffrn_reflns_theta_min         2.014
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    3.839
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.476
_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    1.166
_exptl_crystal_description       plate
_exptl_crystal_F_000             4380
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.578
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.747
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1756
_refine_ls_number_reflns         25179
_refine_ls_number_restraints     727
_refine_ls_restrained_S_all      1.730
_refine_ls_R_factor_all          0.1977
_refine_ls_R_factor_gt           0.1517
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3653
_refine_ls_wR_factor_ref         0.4009
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13996
_reflns_number_total             25179
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc05422j2.cif
_cod_data_source_block           ba_a_sq
_cod_database_code               7120493
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.514
_shelx_estimated_absorpt_t_max   0.927
_shelx_res_checksum              60043
_shelx_fab_checksum              1275