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_1566950
_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, H2 O'
_chemical_formula_sum            'C15 H10 Er N9 O8'
_chemical_formula_weight         611.58
_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             2021-12-23
_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                94.90(2)
_cell_angle_beta                 98.10(2)
_cell_angle_gamma                115.67(3)
_cell_formula_units_Z            2
_cell_length_a                   9.013(3)
_cell_length_b                   9.200(3)
_cell_length_c                   12.495(3)
_cell_measurement_reflns_used    1671
_cell_measurement_temperature    119.95(10)
_cell_measurement_theta_max      22.5330
_cell_measurement_theta_min      3.3190
_cell_volume                     912.0(5)
_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      119.95(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 0.875
_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    -35.00  51.00   1.00    6.00    --  -16.06  57.00  30.00   86
  2  \w    -89.00  25.00   1.00    6.00    --  -16.06 -19.00 -60.00  114
  3  \w    -84.00 -25.00   1.00    6.00    --  -16.06 141.00 -85.58   59
  4  \w    -85.00   3.00   1.00    6.00    --  -16.06 -57.00 120.00   88
  5  \w    -41.00  14.00   1.00    6.00    --  -16.06 -77.00  30.00   55
  6  \w    -22.00  42.00   1.00    6.00    --  -16.06  77.00 -90.00   64
  7  \w    -40.00  13.00   1.00    6.00    --  -16.06 -77.00-120.00   53
  8  \w    -86.00   9.00   1.00    6.00    --  -16.06 -38.00-150.00   95
  9  \w    -15.00  59.00   1.00    6.00    --   16.92 -99.00 120.00   74
 10  \w     20.00  83.00   1.00    6.00    --   16.92-139.00 -99.15   63
;
_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      0.0735041000
_diffrn_orient_matrix_UB_12      -0.0113153000
_diffrn_orient_matrix_UB_13      0.0088841000
_diffrn_orient_matrix_UB_21      -0.0483991000
_diffrn_orient_matrix_UB_22      -0.0810839000
_diffrn_orient_matrix_UB_23      0.0085773000
_diffrn_orient_matrix_UB_31      -0.0138384000
_diffrn_orient_matrix_UB_32      -0.0285729000
_diffrn_orient_matrix_UB_33      -0.0567955000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1745
_diffrn_reflns_av_unetI/netI     0.2099
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10668
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.076
_diffrn_reflns_theta_min         3.075
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74893
_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            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.227
_exptl_crystal_description       block
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.787
_refine_diff_density_min         -2.835
_refine_diff_density_rms         0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3881
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.2072
_refine_ls_R_factor_gt           0.1400
_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^)+(0.1259P)^2^+48.7313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2986
_refine_ls_wR_factor_ref         0.3613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2311
_reflns_number_total             3881
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00769j2.cif
_cod_data_source_block           nm273_vacuum_bis
_cod_original_cell_volume        912.1(5)
_cod_database_code               1566950
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.604
_shelx_estimated_absorpt_t_min   0.344
_reflns_odcompleteness_completeness 99.60
_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. Restrained distances
 C4-C5
 2.07 with sigma of 0.02
 C5-C4
 2.07 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N8) = Uanis(N9)
Uanis(C7) = Uanis(C2) = Uanis(C12)
Uanis(C13) = Uanis(C11)
Uanis(N4) = Uanis(N6)
4.a Free rotating group:
 O8(H8A,H8B)
4.b Rotating group:
 O7(H7A,H7B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C9(H9), C10(H10), C14(H14), C15(H15)
;
_shelx_res_checksum              9138
_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 1.502
_oxdiff_exptl_absorpt_empirical_full_min 0.752