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_1558155
_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         'C93 H109 Cl3 Mn2 N7 O7 Zn, 5(C H4O), Cl'
_chemical_formula_sum            'C98 H129 Cl4 Mn2 N7 O12 Zn'
_chemical_formula_weight         1914.12
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-01 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                88.1420(10)
_cell_angle_beta                 84.2230(10)
_cell_angle_gamma                66.4380(10)
_cell_formula_units_Z            2
_cell_length_a                   14.1647(2)
_cell_length_b                   15.3020(2)
_cell_length_c                   25.9901(4)
_cell_measurement_reflns_used    41182
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.81
_cell_measurement_theta_min      2.42
_cell_volume                     5137.23(13)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies V 1.171.37.34'
_computing_data_collection
'CrysAlisPro, Agilent Technologies V 1.171.37.34'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies V 1.171.37.34'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.66825
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            178582
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        23.638
_diffrn_reflns_theta_max         30.414
_diffrn_reflns_theta_min         1.481
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.092
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1246
_refine_ls_number_reflns         34853
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1267P)^2^+1.1518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.2087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25877
_reflns_number_total             34853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01465f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1558155--1558156.cif.'
_cod_original_cell_volume        5137.24(13)
_cod_database_code               1558155
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              18664