Switchable slow relaxation of magnetization in photochromic dysprosium(iii) complexes manipulated by a dithienylethene ligand
Kong, Ming; Feng, Xin; Li, Jing; Wang, Jia; Zhang, Yi-Quan; Song, You; New Journal of Chemistry 44 (2020) 20129–20136; doi:10.1039/D0NJ04457A

data_7060230
_publ_section_title
;
 Switchable slow relaxation of magnetization in photochromic
 dysprosium(iii) complexes manipulated by a dithienylethene ligand
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20129
_journal_page_last               20136
_journal_paper_doi               10.1039/D0NJ04457A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C35 H44 Dy N7 O12 S4'
_chemical_formula_sum            'C35 H44 Dy N7 O12 S4'
_chemical_formula_weight         1045.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-07-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-17 deposited with the CCDC.	2020-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.4050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7601(2)
_cell_length_b                   29.8742(10)
_cell_length_c                   18.9588(6)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.68
_cell_measurement_theta_min      2.57
_cell_volume                     4382.2(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193.01
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22201
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.923
_diffrn_reflns_theta_min         2.406
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.474
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4967
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1117 before and 0.0655 after correction.
The Ratio of minimum to maximum transmission is 0.6617.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       block
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.566
_refine_diff_density_min         -1.644
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         7926
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+63.5730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6136
_reflns_number_total             7926
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04457a2.cif
_cod_data_source_block           a_a
_cod_database_code               7060230
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.228
_shelx_estimated_absorpt_t_min   0.145
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C18-O3
 1.5 with sigma of 0.01
 O3-H3
 0.87 with sigma of 0.01
 C18-H3
 2.010346 with sigma of 0.02
 Dy1-H3
 2.949303 with sigma of 0.02
3. Rigid bond restraints
 C18, O3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C14(H14), C27(H27), C33(H33)
4.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C35(H35A,H35B,H35C)
;
_olex2_submission_special_instructions 'No special instructions were received'