The influence of light on the field-induced magnetization dynamics of two Er(III) coordination polymers with different halogen substituents.
Gou, Xiaoshuang; Wu, Yuewei; Wang, Mengmeng; Liu, Ning; Lan, Wenlong; Zhang, Yi-Quan; Shi, Wei; Cheng, Peng; Dalton transactions (Cambridge, England : 2003) 53 (2023) 148–152; doi:10.1039/d3dt02714g

data_7714476
_publ_section_title
;
 The influence of light on the field-induced magnetization dynamics of two
 Er(III) coordination polymers with different halogen substituents.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              148
_journal_page_last               152
_journal_paper_doi               10.1039/d3dt02714g
_journal_volume                  53
_journal_year                    2023
_chemical_formula_moiety         'C9 H6 Cl3 Er O9, 3(H2 O)'
_chemical_formula_sum            'C9 H12 Cl3 Er O12'
_chemical_formula_weight         585.80
_chemical_name_systematic        1
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-14
_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.	2023-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                64.916(3)
_cell_angle_beta                 69.776(3)
_cell_angle_gamma                81.116(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1911(3)
_cell_length_b                   10.1363(3)
_cell_length_c                   11.0340(4)
_cell_measurement_reflns_used    10903
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.3730
_cell_measurement_theta_min      2.2230
_cell_volume                     873.58(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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_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     -1.00 103.00   0.50    4.00    --   20.00  54.00   0.00  208
  2  \w    -70.00   0.00   0.50    4.00    --   20.00  54.00-150.00  140
  3  \w     76.00 102.00   0.50    4.00    --   20.00  54.00-150.00   52
  4  \w    -74.00  68.00   0.50    4.00    --   20.00  54.00 120.00  284
  5  \w     78.00 107.00   0.50    4.00    --   20.00  54.00 120.00   58
  6  \w    -74.00 -49.00   0.50    4.00    --   20.00  54.00 -90.00   50
  7  \w    -39.00  33.00   0.50    4.00    --   20.00  54.00 -90.00  144
  8  \w     70.00 102.00   0.50    4.00    --   20.00  54.00 -90.00   64
  9  \w    -70.00  -9.00   0.50    4.00    --   20.00  54.00 -30.00  122
 10  \w     23.00  48.00   0.50    4.00    --   20.00  54.00 -30.00   50
 11  \w     82.00 107.00   0.50    4.00    --   20.00  54.00 -30.00   50
 12  \w    -73.00 -33.00   0.50    4.00    --   20.00  54.00  60.00   80
 13  \w     -6.00  31.00   0.50    4.00    --   20.00  54.00  60.00   74
 14  \w    -44.00 -19.00   0.50    4.00    --   20.00  54.00-120.00   50
 15  \w    -16.00   9.00   0.50    4.00    --   20.00  54.00-120.00   50
 16  \w     55.00  80.00   0.50    4.00    --   20.00  54.00-120.00   50
 17  \w    -59.00  91.00   0.50    4.00    --   20.00  54.00 150.00  300
 18  \w     45.00  73.00   0.50    4.00    --   20.00  54.00-180.00   56
 19  \w    -62.00 -35.00   0.50    4.00    --   20.00  54.00   0.00   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      -0.0792846000
_diffrn_orient_matrix_UB_12      -0.0170328000
_diffrn_orient_matrix_UB_13      0.0208152000
_diffrn_orient_matrix_UB_21      0.0005138000
_diffrn_orient_matrix_UB_22      -0.0405936000
_diffrn_orient_matrix_UB_23      0.0703582000
_diffrn_orient_matrix_UB_31      -0.0218658000
_diffrn_orient_matrix_UB_32      0.0634997000
_diffrn_orient_matrix_UB_33      0.0142121000
_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  0.0245
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12981
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.146
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.319
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50791
_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 gray'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    2.227
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_exptl_crystal_preparation       1
_exptl_crystal_recrystallization_method 1
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3954
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+0.6485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3749
_reflns_number_total             3954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02714g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7714475--7714476.cif.'
_cod_database_code               7714476
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.901
_shelx_estimated_absorpt_t_min   0.741
_reflns_odcompleteness_completeness 99.08
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O009 \\sim O00P: within 11.01A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 11.01A
Uanis(O00P) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O00P(0.5) H00K(0.5) H00L(0.5) O2(0.5) H2A(0.5) H2B(0.5)
4.a Riding coordinates:
 O00C(H00C,H00D), O00D(H00E,H00F), O00N(H00G,H00H), O00O(H00I,H00J), O00P(H00K,
 H00L), O2(H2A,H2B)
4.b Rotating group:
 O007(H00A,H00B)
;
_shelx_res_checksum              91041
_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 1.562
_oxdiff_exptl_absorpt_empirical_full_min 0.825