Chiral stimuli-responsive metallo-supramolecular assembly induced by Cu<sup>II</sup>/Cu<sup>I</sup> redox change.
Marinova, Maya; Bonnefont, Antoine; Achard, Thierry; Maisse-François, Aline; Bellemin-Laponnaz, Stéphane; Chemical communications (Cambridge, England) 56 (2020) 8703–8706; doi:10.1039/d0cc01716g

data_7126771
_publ_section_title
;
 Chiral stimuli-responsive metallo-supramolecular assembly induced by
 Cu<sup>II</sup>/Cu<sup>I</sup> redox change.
;
_journal_issue                   61
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8703
_journal_page_last               8706
_journal_paper_doi               10.1039/d0cc01716g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C42 H60 N4 O4 Zn, 2(B F4)'
_chemical_formula_sum            'C42 H60 B2 F8 N4 O4 Zn'
_chemical_formula_weight         923.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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
;
2020-02-18 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.428(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5375(3)
_cell_length_b                   21.6425(6)
_cell_length_c                   18.0088(5)
_cell_measurement_reflns_used    7279
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      51.74
_cell_measurement_theta_min      3.20
_cell_volume                     4877.8(2)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1384
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61559
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.032
_diffrn_reflns_theta_max         67.032
_diffrn_reflns_theta_min         3.196
_diffrn_source                   'Cu-ImuS microfocus tube'
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       rod
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_platon_squeeze_details
;
 The residual electron density was assigned to half a molecule
 of dichloromethane and half a molecule of the diethyl ether
 solvent [158/4 = 40 e per asymetric unit; half a molecule of
 CH2Cl2 and half a molecule of C4H10O would give 42e].
;
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         8630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0883
_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^)+(0.0967P)^2^+14.6362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2152
_refine_ls_wR_factor_ref         0.2464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5359
_reflns_number_total             8630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01716g2.cif
_cod_data_source_block           sblmm180131
_cod_depositor_comments
'Adding full bibliography for 7126771--7126772.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126771
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.778
_shelx_estimated_absorpt_t_max   0.858
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              13799
_shelx_fab_checksum              13337