Six States Switching of Redox-Active Molecular Tweezers by Three Orthogonal Stimuli.
Doistau, Benjamin; Benda, Lorien; Cantin, Jean-Louis; Chamoreau, Lise-Marie; Ruiz, Eliseo; Marvaud, Valérie; Hasenknopf, Bernold; Vives, Guillaume; Journal of the American Chemical Society 139 (2017) 9213–9220; doi:10.1021/jacs.7b02945

data_4131283
_publ_section_title
;
 Six States Switching of Redox-Active Molecular Tweezers by Three
 Orthogonal Stimuli.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9213
_journal_page_last               9220
_journal_paper_doi               10.1021/jacs.7b02945
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'C91 H99 Cl2 N7 Ni2 O4 Zn1, 2.25 (C H Cl3), C2 H3 N'
_chemical_formula_sum            'C95.25 H104.25 B0 Cl8.75 N8 Ni2 O4 Zn'
_chemical_formula_weight         1918.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.8060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.3839(4)
_cell_length_b                   11.1376(2)
_cell_length_c                   51.7427(9)
_cell_measurement_reflns_used    37069
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2.28
_cell_volume                     20286.8(6)
_computing_cell_refinement       'CrysalisPro v1.171.37.34'
_computing_data_collection       'CrysalisPro v1.171.37.34'
_computing_data_reduction        'CrysalisPro v1.171.37.34'
_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    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.66825
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_number            251799
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        23.638
_diffrn_reflns_theta_max         28.073
_diffrn_reflns_theta_min         2.303
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             7988
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.697
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         28743
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1745P)^2^+29.9604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2576
_refine_ls_wR_factor_ref         0.2893
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19510
_reflns_number_total             28743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b02945_si_002.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4131283
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              17356
_shelx_hkl_checksum              82354