Slow relaxation of the magnetization, reversible solvent exchange and luminescence in 2D anilato-based frameworks.
Benmansour, Samia; Hernández-Paredes, Antonio; Mondal, Arpan; López Martínez, Gustavo; Canet-Ferrer, Josep; Konar, Sanjit; Gómez-García, Carlos J; Chemical communications (Cambridge, England) 56 (2020) 9862–9865; doi:10.1039/d0cc03964k

data_7126936
_publ_section_title
;
 Slow relaxation of the magnetization, reversible solvent exchange and
 luminescence in 2D anilato-based frameworks.
;
_journal_issue                   68
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9862
_journal_page_last               9865
_journal_paper_doi               10.1039/d0cc03964k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C9 H6 Br3 O9 Yb, 2(H2 O), O'
_chemical_formula_sum            'C9 H10 Br3 O12 Yb'
_chemical_formula_weight         722.94
_chemical_name_systematic        GL103
_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             2019-10-11
_audit_creation_method
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_audit_update_record
;
2020-05-22 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                65.763(4)
_cell_angle_beta                 70.612(4)
_cell_angle_gamma                80.712(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0568(4)
_cell_length_b                   10.2351(4)
_cell_length_c                   10.9160(5)
_cell_measurement_reflns_used    6671
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      25.0176
_cell_measurement_theta_min      3.1803
_cell_volume                     870.00(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -89.00    8.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6340  -77.0000 -180.0000 97

  2 omega  -89.00    9.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6340  -77.0000  -30.0000 98

  3 omega  -85.00   -4.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6340  -57.0000   60.0000 81

  4 omega  -90.00    6.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6340  -38.0000 -180.0000 96

  5 omega   22.00   63.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8840  -99.0000 -120.0000 41

  6 omega  -48.00   27.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8840  -57.0000  -60.0000 75

  7 omega  -52.00   35.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8840  -38.0000 -180.0000 87

  8 omega  -49.00   47.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8840  -77.0000  120.0000 96

  9 omega    7.00   83.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8840 -133.0000   82.0137 76
;
_diffrn_measurement_device_type
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0438154000
_diffrn_orient_matrix_UB_12      0.0606726000
_diffrn_orient_matrix_UB_13      0.0101447000
_diffrn_orient_matrix_UB_21      -0.0614627000
_diffrn_orient_matrix_UB_22      -0.0160446000
_diffrn_orient_matrix_UB_23      -0.0179029000
_diffrn_orient_matrix_UB_31      -0.0346639000
_diffrn_orient_matrix_UB_32      -0.0429210000
_diffrn_orient_matrix_UB_33      0.0716895000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10897
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.072
_diffrn_reflns_theta_max         25.072
_diffrn_reflns_theta_min         3.187
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    12.322
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.760
_exptl_crystal_description       block
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.452
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3072
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0372P)^2^+1.5402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2946
_reflns_number_total             3072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03964k2.cif
_cod_data_source_block           crys115a
_cod_depositor_comments
'Adding full bibliography for 7126934--7126936.cif.'
_cod_database_code               7126936
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C11 H10 S O2'
_shelx_estimated_absorpt_t_max   0.525
_shelx_estimated_absorpt_t_min   0.297
_reflns_odcompleteness_completeness 77.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups, All O(H,H,H,H) groups
2. Restrained distances
 O11W-H11A
 0.86 with sigma of 0.01
 O11W-H11B
 0.86 with sigma of 0.01
 H11A-H11B
 1.4 with sigma of 0.01
 Yb1-O13W
 2.35 with sigma of 0.01
 O13W-H13A = O13W-H13B
 0.8 with sigma of 0.01
 H13A-H13B
 1.4 with sigma of 0.01
 O2W-H13B
 2 with sigma of 0.01
 H13B-H2WA
 2.23 with sigma of 0.01
3. Rigid bond restraints
 O3W
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
4. Uiso/Uaniso restraints and constraints
Uanis(O3W) \\sim Ueq: with sigma of 0.0004 and sigma for terminal atoms of
0.0008
Uanis(O3W') \\sim Ueq: with sigma of 0.0004 and sigma for terminal atoms of
0.0008
Uanis(O2W) \\sim Ueq: with sigma of 0.0004 and sigma for terminal atoms of
0.0008
5. Others
 Fixed Sof: O3W(0.8) O3W'(0.2)
6.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H11A,H11B,H2WA,H2WB)
6.b Rotating group:
 O12W(H12A,H12B), O13W(H13A,H13B)
;
_shelx_res_checksum              71080
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop with paratone oil'
_olex2_submission_original_sample_id GL103
_olex2_submission_special_instructions 'No special instructions were received'