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_1566949
_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)'
_chemical_formula_sum            'C15 H14 Er N9 O10'
_chemical_formula_weight         647.61
_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
_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                80.139(3)
_cell_angle_beta                 79.145(3)
_cell_angle_gamma                82.373(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6201(3)
_cell_length_b                   10.4220(4)
_cell_length_c                   11.9887(4)
_cell_measurement_reflns_used    11707
_cell_measurement_temperature    125(7)
_cell_measurement_theta_max      27.9900
_cell_measurement_theta_min      3.7740
_cell_volume                     1036.52(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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      125(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.868
_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    -83.00   2.00   1.00    6.00    --  -15.04 -67.00-173.29   85
  2  \w    -83.00   7.00   1.00    6.00    --  -15.04 -63.00  61.70   90
  3  \w    -26.00   0.00   1.00    6.00    --  -15.04 -57.00-150.00   26
  4  \w    -81.00   6.00   1.00    6.00    --  -15.04 -57.00 -60.00   87
  5  \w    -30.00  37.00   1.00    6.00    --   15.83 -57.00 120.00   67
  6  \w    -46.00  37.00   1.00    6.00    --   15.83 -57.00  60.00   83
  7  \w    -49.00  39.00   1.00    6.00    --   15.83 -64.00-159.55   88
  8  \w    -53.00  37.00   1.00    6.00    --   15.83 -57.00 -30.00   90
  9  \w    -26.00  40.00   1.00    6.00    --   15.83 -67.00 -88.76   66
;
_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      0.0760836000
_diffrn_orient_matrix_UB_12      0.0081494000
_diffrn_orient_matrix_UB_13      0.0105585000
_diffrn_orient_matrix_UB_21      -0.0020798000
_diffrn_orient_matrix_UB_22      -0.0579894000
_diffrn_orient_matrix_UB_23      0.0407951000
_diffrn_orient_matrix_UB_31      0.0361000000
_diffrn_orient_matrix_UB_32      -0.0373452000
_diffrn_orient_matrix_UB_33      -0.0440140000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14194
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.040
_diffrn_reflns_theta_min         3.292
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    2.075
_exptl_crystal_description       prism
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0155
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0136P)^2^+1.3068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0370
_refine_ls_wR_factor_ref         0.0373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4239
_reflns_number_total             4366
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00769j2.cif
_cod_data_source_block           nm273a
_cod_database_code               1566949
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.616
_shelx_estimated_absorpt_t_min   0.438
_reflns_odcompleteness_completeness 99.75
_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.a Free rotating group:
 O9(H9A,H9B), O10(H10A,H10B)
2.b Rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C9(H9), C10(H10), C14(H14), C15(H15)
;
_shelx_res_checksum              3886
_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 2.196
_oxdiff_exptl_absorpt_empirical_full_min 0.598