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_1566948
_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 H8 Er N9 O7, 0.5(O)'
_chemical_formula_sum            'C15 H8 Er N9 O7.5'
_chemical_formula_weight         601.56
_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             2021-05-21
_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                93.979(15)
_cell_angle_beta                 97.759(14)
_cell_angle_gamma                115.991(16)
_cell_formula_units_Z            2
_cell_length_a                   9.0051(13)
_cell_length_b                   9.3427(17)
_cell_length_c                   12.533(2)
_cell_measurement_reflns_used    2272
_cell_measurement_temperature    359.95(10)
_cell_measurement_theta_max      25.0850
_cell_measurement_theta_min      3.3120
_cell_volume                     929.3(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_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_temperature      359.95(10)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
  1 omega   -5.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817   57.0000  -60.0000 90

  2 omega  -10.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817   77.0000   30.0000 45

  3 omega  -42.00   46.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817  -77.0000  150.0000 88

  4 omega  -14.00   58.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817  -99.0000  -30.0000 72

  5 omega  -43.00   37.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817  -57.0000   30.0000 80

  6 omega  -49.00   80.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817    0.0000  150.0000 129

  7 omega   36.00   76.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817 -129.0000 -127.4605 40

  8 omega    1.00   42.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817   77.0000   90.0000 41

  9 omega  -10.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9817   38.0000 -150.0000 97
;
_diffrn_measurement_device_type
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0247469000
_diffrn_orient_matrix_UB_12      0.0393816000
_diffrn_orient_matrix_UB_13      0.0544574000
_diffrn_orient_matrix_UB_21      -0.0263865000
_diffrn_orient_matrix_UB_22      0.0577219000
_diffrn_orient_matrix_UB_23      -0.0162227000
_diffrn_orient_matrix_UB_31      -0.0814903000
_diffrn_orient_matrix_UB_32      -0.0490203000
_diffrn_orient_matrix_UB_33      0.0101411000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1450
_diffrn_reflns_av_unetI/netI     0.1500
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9454
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         3.039
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.584
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.727
_refine_diff_density_min         -3.050
_refine_diff_density_rms         0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1678
_refine_ls_R_factor_gt           0.1222
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1392P)^2^+37.0371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2923
_refine_ls_wR_factor_ref         0.3318
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2448
_reflns_number_total             3640
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00769j2.cif
_cod_data_source_block           nm273a360k08
_cod_original_formula_sum        'C15 H8 Er N9 O7.50'
_cod_database_code               1566948
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.633
_shelx_estimated_absorpt_t_min   0.476
_reflns_odcompleteness_completeness 99.48
_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. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O4)
Uanis(C10) = Uanis(C5)
Uanis(C10) = Uanis(C9) = Uanis(C5) = Uanis(C4)
3. Others
 Fixed Sof: O8(0.5)
4.a Rotating group:
 O7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C9(H9), C10(H10), C14(H14), C15(H15)
;
_shelx_res_checksum              26836
_olex2_submission_special_instructions 'No special instructions were received'