Phase transfer of metal cations by induced dynamic carrier agents: biphasic extraction based on dynamic covalent chemistry
Chevalier, Aline; Osypenko, Artem; Lehn, Jean-Marie; Meyer, Daniel; Chemical Science  (2020) –; doi:10.1039/D0SC04098C

data_1559256
_publ_section_title
;
 Phase transfer of metal cations by induced dynamic carrier agents:
 biphasic extraction based on dynamic covalent chemistry
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04098C
_journal_year                    2020
_chemical_formula_moiety         'C16 H16 Cl Cu2 N6 O2'
_chemical_formula_sum            'C16 H16 Cl Cu2 N6 O2'
_chemical_formula_weight         486.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-08 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.512(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3690(4)
_cell_length_b                   8.7013(5)
_cell_length_c                   12.1951(6)
_cell_measurement_reflns_used    2645
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.31
_cell_measurement_theta_min      5.08
_cell_volume                     918.42(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9027
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.646
_diffrn_reflns_theta_max         66.646
_diffrn_reflns_theta_min         5.083
_diffrn_source                   'Cu-ImuS microfocus tube'
_exptl_absorpt_coefficient_mu    4.415
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       needle
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0759P)^2^+1.7138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1165
_reflns_number_total             1622
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc04098c2.cif
_cod_data_source_block           jmlac190709
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1559256
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.307
_shelx_estimated_absorpt_t_max   0.667
_shelx_res_checksum              91225