Photo-Modulation of Single-Molecule Magnetic Dynamics of a Dysprosium Dinuclear Complex via a Diarylethene Bridge
Cosquer, G.; Kamila, M.; Li, Z.-Y.; Breedlove, B.K.; Yamashita, M.; Inorganics 6 (2018) 9–; doi:10.3390/inorganics6010009

data_1556563
_publ_section_title
;
 Photo-Modulation of Single-Molecule Magnetic Dynamics of a Dysprosium
 Dinuclear Complex via a Diarylethene Bridge
;
_journal_name_full               Inorganics
_journal_page_first              9
_journal_paper_doi               10.3390/inorganics6010009
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C72 H50 Dy2 F36 N4 O12 S2'
_chemical_formula_weight         2236.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 112.0420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.340(4)
_cell_length_b                   12.5017(16)
_cell_length_c                   26.031(3)
_cell_measurement_reflns_used    17189
_cell_measurement_temperature    93
_cell_measurement_theta_max      23.774
_cell_measurement_theta_min      1.541
_cell_volume                     8548.6(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.5
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Photon 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17189
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        23.925
_diffrn_reflns_theta_max         23.925
_diffrn_reflns_theta_min         1.550
_exptl_absorpt_coefficient_mu    1.921
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, G. M. 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4376
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.056
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         6583
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0784
_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^)+(0.1252P)^2^+202.5404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.2358
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4881
_reflns_number_total             6583
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Inorganics-2018-6-9.cif
_cod_data_source_block           2-open
_cod_original_cell_volume        8548.7(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1556563
_shelx_res_checksum              4557
_shelx_hkl_checksum              27379