Dual switchable molecular tweezers incorporating anisotropic Mn<sup>III</sup>-salphen complexes.
Doistau, Benjamin; Benda, Lorien; Cantin, Jean-Louis; Cador, Olivier; Pointillart, Fabrice; Wernsdorfer, Wolfgang; Chamoreau, Lise-Marie; Marvaud, Valérie; Hasenknopf, Bernold; Vives, Guillaume; Dalton transactions (Cambridge, England : 2003) 49 (2020) 8872–8882; doi:10.1039/d0dt01465f

data_1558156
_publ_section_title
;
 Dual switchable molecular tweezers incorporating anisotropic
 Mn<sup>III</sup>-salphen complexes.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8872
_journal_page_last               8882
_journal_paper_doi               10.1039/d0dt01465f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C166 H240 Mn4 N17 O14 Zn2, Zn Cl4, 7(C H4 O), 3(H2 O)'
_chemical_formula_sum            'C194 H240 Cl4 Mn4 N17 O27 Zn3'
_chemical_formula_weight         3799.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-06-01 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                89.629(5)
_cell_angle_beta                 72.981(5)
_cell_angle_gamma                73.972(5)
_cell_formula_units_Z            1
_cell_length_a                   15.1358(12)
_cell_length_b                   16.5212(10)
_cell_length_c                   22.9401(16)
_cell_measurement_reflns_used    5828
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      47.18
_cell_measurement_theta_min      3.58
_cell_volume                     5254.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi layer miror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18995
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        47.321
_diffrn_reflns_theta_max         47.321
_diffrn_reflns_theta_min         3.187
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    3.254
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS, Bruker AXS Inc., Madison, 
Wisconsin, USA. 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1997
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1123
_refine_ls_number_reflns         9405
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1726P)^2^+8.7925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2395
_refine_ls_wR_factor_ref         0.2657
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6549
_reflns_number_total             9405
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01465f2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1558155--1558156.cif.'
_cod_database_code               1558156
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              40809