Reversible Tuning of Luminescence and Magnetism in a Structurally Flexible Erbium-Anilato MOF
Monni, Noemi N.; Baldoví, José J.; García-López, Víctor; Oggianu, Mariangela M.; cadoni, enzo; Quochi, Francesco; Clemente Leon, Miguel; Mercuri, Maria Laura; Coronado, Eugenio; Chemical Science  (2022) –; doi:10.1039/D2SC00769J

data_1566947
_publ_section_title
;
 Reversible Tuning of Luminescence and Magnetism in a Structurally
 Flexible Erbium-Anilato MOF
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00769J
_journal_year                    2022
_chemical_formula_moiety         'C15 H10 Er N9 O8, 2(H2 O), 2.5(O)'
_chemical_formula_sum            'C15 H14 Er N9 O12.5'
_chemical_formula_weight         687.61
_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     dual
_audit_creation_date             2021-05-19
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-23 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                75.154(7)
_cell_angle_beta                 77.176(7)
_cell_angle_gamma                67.936(7)
_cell_formula_units_Z            2
_cell_length_a                   8.9555(7)
_cell_length_b                   9.4191(7)
_cell_length_c                   15.4553(12)
_cell_measurement_reflns_used    4272
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      27.4140
_cell_measurement_theta_min      3.2630
_cell_volume                     1156.33(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.835
_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    -13.00  31.00   1.00    1.00    --   15.83  77.00   0.00   44
  2  \w     -9.00  82.00   1.00    1.00    --   15.83  38.00   0.00   91
  3  \w    -14.00  34.00   1.00    1.00    --   15.83  77.00-180.00   48
  4  \w    -18.00  39.00   1.00    1.00    --   15.83 -77.00  60.00   57
  5  \w    -57.00  41.00   1.00    1.00    --   15.83 -38.00-180.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0088316000
_diffrn_orient_matrix_UB_12      -0.0415654000
_diffrn_orient_matrix_UB_13      -0.0297788000
_diffrn_orient_matrix_UB_21      -0.0032731000
_diffrn_orient_matrix_UB_22      0.0650190000
_diffrn_orient_matrix_UB_23      -0.0358779000
_diffrn_orient_matrix_UB_31      0.0858012000
_diffrn_orient_matrix_UB_32      -0.0299662000
_diffrn_orient_matrix_UB_33      -0.0112015000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7799
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.870
_diffrn_reflns_theta_min         2.795
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.712
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_description       prism
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.214
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0158P)^2^+1.6867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4143
_reflns_number_total             4608
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00769j2.cif
_cod_data_source_block           nm273a-a
_cod_original_formula_sum        'C15 H14 Er N9 O12.50'
_cod_database_code               1566947
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.781
_shelx_estimated_absorpt_t_min   0.469
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O15(0.5) O11(0.5) O14(0.5) O12(0.5) O13(0.5)
3.a Free rotating group:
 O9(H9A,H9B), O10(H10A,H10B)
3.b Rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C14(H14), C9(H9), C15(H15), C10(H10)
;
_shelx_res_checksum              53905
_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 1.164
_oxdiff_exptl_absorpt_empirical_full_min 0.815