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_7714475
_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 Br3 Er O9, 3(H2 O)'
_chemical_formula_sum            'C9 H12 Br3 Er O12'
_chemical_formula_weight         719.18
_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     iterative
_audit_creation_date             2023-02-10
_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                65.914(3)
_cell_angle_beta                 70.234(3)
_cell_angle_gamma                80.603(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1947(3)
_cell_length_b                   10.2230(3)
_cell_length_c                   11.0842(4)
_cell_measurement_reflns_used    5820
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.7810
_cell_measurement_theta_min      2.1830
_cell_volume                     894.74(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 0.994
_diffrn_measured_fraction_theta_max 0.987
_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      7.00  51.40   0.60    7.00    --   20.00  54.00-122.43   74
  2  \w     59.00 107.00   0.60    7.00    --   20.00  54.00-122.43   80
  3  \w    -55.00 -28.00   0.60    7.00    --   20.00  54.00   0.00   45
  4  \w     35.00  83.00   0.60    7.00    --   20.00  54.00   0.00   80
  5  \w    -73.00 -10.00   0.60    7.00    --   20.00  54.00 120.00  105
  6  \w      8.00  33.80   0.60    7.00    --   20.00  54.00 120.00   43
  7  \w     39.00 108.60   0.60    7.00    --   20.00  54.00 120.00  116
  8  \w    -70.00 -44.20   0.60    7.00    --   20.00  54.00 -60.00   43
  9  \w    -44.00  21.40   0.60    7.00    --   20.00  54.00 -60.00  109
 10  \w     41.00  95.60   0.60    7.00    --   20.00  54.00 -60.00   91
 11  \w    -74.00 109.00   0.60    7.00    --   20.00  54.00  30.00  305
 12  \w     27.00  53.40   0.60    7.00    --   20.00  54.00-180.00   44
 13  \w     70.00  95.80   0.60    7.00    --   20.00  54.00-180.00   43
 14  \w    -73.00  72.80   0.60    7.00    --   20.00  54.00 -90.00  243
 15  \w    -69.00 -42.00   0.60    7.00    --   20.00  54.00  90.00   45
 16  \w    -16.00   8.60   0.60    7.00    --   20.00  54.00  90.00   41
 17  \w    -66.00  36.00   0.60    7.00    --   20.00  54.00 -30.00  170
 18  \w     48.00  90.60   0.60    7.00    --   20.00  54.00 -30.00   71
 19  \w    -72.00  10.20   0.60    7.00    --   20.00  54.00-150.00  137
 20  \w    -59.00  45.40   0.60    7.00    --   20.00  54.00 150.00  174
 21  \w    -60.00 -35.40   0.60    7.00    --   20.00  54.00  60.00   41
 22  \w     49.00  73.60   0.60    7.00    --   20.00  54.00  60.00   41
 23  \w     84.00 108.60   0.60    7.00    --   20.00  54.00  60.00   41
 24  \w    -67.00 -39.40   0.60    7.00    --   20.00  54.00-122.43   46
;
_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      0.0143211000
_diffrn_orient_matrix_UB_12      0.0585629000
_diffrn_orient_matrix_UB_13      -0.0648688000
_diffrn_orient_matrix_UB_21      0.0472179000
_diffrn_orient_matrix_UB_22      0.0305708000
_diffrn_orient_matrix_UB_23      0.0201676000
_diffrn_orient_matrix_UB_31      0.0655033000
_diffrn_orient_matrix_UB_32      -0.0376395000
_diffrn_orient_matrix_UB_33      -0.0281047000
_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  0.0441
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            18945
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.874
_diffrn_reflns_theta_min         2.111
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.445
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48172
_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    2.669
_exptl_crystal_description       plate
_exptl_crystal_F_000             670
_exptl_crystal_preparation       1
_exptl_crystal_recrystallization_method 1
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4220
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0201P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3480
_reflns_number_total             4220
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02714g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7714475--7714476.cif.'
_cod_original_cell_volume        894.75(6)
_cod_database_code               7714475
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_shelx_estimated_absorpt_t_max   0.894
_shelx_estimated_absorpt_t_min   0.297
_reflns_odcompleteness_completeness 99.13
_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. Restrained distances
 Er01-H00c \\sim Er01-H00d
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O00B \\sim O00Q: within 5.34A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 5.34A
Uanis(O00Q) \\sim Ueq, Uanis(O00O) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O00Q(0.5) H00k(0.5) H00l(0.5) O2(0.5) H2a(0.5) H2b(0.5)
5.a Riding coordinates:
 O00B(H00a,H00b), O00C(H00c,H00d), O00D(H00e,H00f), O00I(H00g,H00h), O00O(H00i,
 H00j), O00Q(H00k,H00l), O2(H2a,H2b)
;
_shelx_res_checksum              22161
_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 1.860
_oxdiff_exptl_absorpt_empirical_full_min 0.855