Modulation of magnetization dynamics of an Er(III) coordination polymer by conversion of the ligand to radical by UV light
Gou, Xiaoshuang; Liu, Ning; Wu, Yuewei; Lan, Wen-Long; Wang, Mengmeng; Shi, Wei; Cheng, Peng; Dalton Transactions  (2023) –; doi:10.1039/D3DT01800H

data_7713408
_publ_section_title
;
 Modulation of magnetization dynamics of an Er(III) coordination polymer
 by conversion of the ligand to radical by UV light
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01800H
_journal_year                    2023
_chemical_formula_moiety         'C24 H18 Cl2 Er N O8'
_chemical_formula_sum            'C24 H18 Cl2 Er N O8'
_chemical_formula_weight         686.55
_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     iterative
_audit_creation_date             2023-06-26
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2023-06-26 deposited with the CCDC.	2023-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                84.919(2)
_cell_angle_beta                 68.177(2)
_cell_angle_gamma                82.378(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5489(3)
_cell_length_b                   11.2090(3)
_cell_length_c                   11.2509(3)
_cell_measurement_reflns_used    8553
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.8060
_cell_measurement_theta_min      1.8900
_cell_volume                     1222.97(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -2.00  24.00   0.50    5.00    --   20.00  54.00-150.00   52
  2  \w     73.00  99.00   0.50    5.00    --   20.00  54.00-150.00   52
  3  \w    -73.00 -31.00   0.50    5.00    --   20.00  54.00  90.00   84
  4  \w    -22.00  28.00   0.50    5.00    --   20.00  54.00  90.00  100
  5  \w     59.00  85.00   0.50    5.00    --   20.00  54.00  90.00   52
  6  \w    -73.00 -10.00   0.50    5.00    --   20.00  54.00 -60.00  126
  7  \w      1.00  27.00   0.50    5.00    --   20.00  54.00 -60.00   52
  8  \w     54.00  81.00   0.50    5.00    --   20.00  54.00 -60.00   54
  9  \w    -71.00  17.00   0.50    5.00    --   20.00  54.00-120.00  176
 10  \w      7.00  32.00   0.50    5.00    --   20.00  54.00-180.00   50
 11  \w     45.00  76.00   0.50    5.00    --   20.00  54.00-180.00   62
 12  \w    -69.00  37.00   0.50    5.00    --   20.00  54.00 120.00  212
 13  \w    -66.00 100.50   0.50    5.00    --   20.00  54.00 -30.00  333
 14  \w    -71.00  71.00   0.50    5.00    --   20.00  54.00  30.00  284
 15  \w     40.00  67.00   0.50    5.00    --   20.00  54.00  60.00   54
 16  \w    -62.00 -24.00   0.50    5.00    --   20.00  54.00 150.00   76
 17  \w    -67.00 -40.00   0.50    5.00    --   20.00  54.00-150.00   54
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0388812000
_diffrn_orient_matrix_UB_12      0.0527328000
_diffrn_orient_matrix_UB_13      -0.0128432000
_diffrn_orient_matrix_UB_21      0.0571744000
_diffrn_orient_matrix_UB_22      0.0329740000
_diffrn_orient_matrix_UB_23      -0.0141192000
_diffrn_orient_matrix_UB_31      0.0229588000
_diffrn_orient_matrix_UB_32      -0.0146773000
_diffrn_orient_matrix_UB_33      -0.0652373000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16874
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.092
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.700
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.60a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_description       plate
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0217P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0557
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4345
_reflns_number_total             5020
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01800h2.cif
_cod_data_source_block           1
_cod_database_code               7713408
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.964
_shelx_estimated_absorpt_t_min   0.709
_reflns_odcompleteness_completeness 99.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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,H) groups
2. Others
 Fixed Sof: C23(0.23) H23A(0.23) H23B(0.23) H23C(0.23) C1A(0.77) H1AA(0.77)
 H1AB(0.77) H1AC(0.77)
3.a Riding coordinates:
 O8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C14(H14), C7(H7), C9(H9), C22(H22), C6(H6), C13(H13), C5(H5),
 C11(H11), C12(H12)
3.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C1A(H1AA,H1AB,H1AC)
;
_shelx_res_checksum              53160
_shelx_hkl_checksum              33685
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.270
_oxdiff_exptl_absorpt_empirical_full_min 0.899