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_1556564
_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      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
_cell_angle_alpha                71.022(8)
_cell_angle_beta                 79.601(9)
_cell_angle_gamma                70.806(7)
_cell_formula_units_Z            2
_cell_length_a                   11.7047(3)
_cell_length_b                   19.61640(10)
_cell_length_c                   20.8522(2)
_cell_measurement_reflns_used    6801
_cell_measurement_temperature    96.1(2)
_cell_measurement_theta_max      24.0914
_cell_measurement_theta_min      3.1099
_cell_volume                     4261.3(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      96.1(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.760
_diffrn_measured_fraction_theta_max 0.760
_diffrn_measurement_device_type
;
Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.760
_diffrn_reflns_Laue_measured_fraction_max 0.760
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13349
_diffrn_reflns_point_group_measured_fraction_full 0.760
_diffrn_reflns_point_group_measured_fraction_max 0.760
_diffrn_reflns_theta_full        24.133
_diffrn_reflns_theta_max         24.133
_diffrn_reflns_theta_min         4.022
_exptl_absorpt_coefficient_mu    1.926
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7368
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.417
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1191
_refine_ls_number_reflns         10338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0658P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8283
_reflns_number_total             10338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Inorganics-2018-6-9.cif
_cod_data_source_block           2-close
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               1556564
_shelx_res_checksum              20726
_shelx_hkl_checksum              24426