Study of the influence of magnetic dilution over relaxation processes in a Zn/Dy single-ion magnet by correlation between luminescence and magnetism
Long, Jérôme; Mamontova, Ekaterina; Freitas, Vania; Luneau, Dominique; Vieru, Veacheslav; Chibotaru, Liviu F.; Ferreira, Rute A. S.; Félix, Gautier; Guari, Yannick; Carlos, Luis D.; Larionova, Joulia; RSC Advances 6 (2016) 108810–; doi:10.1039/C6RA24115H

data_7236272
_publ_section_title
;
 Study of the influence of magnetic dilution over relaxation processes in
 a Zn/Dy single-ion magnet by correlation between luminescence and
 magnetism
;
_journal_issue                   110
_journal_name_full               'RSC Advances'
_journal_page_first              108810
_journal_paper_doi               10.1039/C6RA24115H
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C18 H20 N5 O14 Y Zn'
_chemical_formula_sum            'C18 H20 N5 O14 Y Zn'
_chemical_formula_weight         685.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2015-11-04
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-09-27 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.994(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8023(3)
_cell_length_b                   19.2183(8)
_cell_length_c                   16.1293(6)
_cell_measurement_reflns_used    7357
_cell_measurement_theta_max      28.9420
_cell_measurement_theta_min      3.2990
_cell_volume                     2417.07(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.2634
_diffrn_detector_type            Onyx
_diffrn_measured_fraction_theta_full 0.8594
_diffrn_measured_fraction_theta_max 0.8594
_diffrn_measurement_details
;
  1 omega  -61.00   35.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -        8.1858  -57.0000 -150.0000 96

  2 omega  -74.00   19.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.7483  -77.0000  -30.0000 93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0747398000
_diffrn_orient_matrix_UB_12      0.0105316000
_diffrn_orient_matrix_UB_13      -0.0206148000
_diffrn_orient_matrix_UB_21      -0.0312770000
_diffrn_orient_matrix_UB_22      0.0346170000
_diffrn_orient_matrix_UB_23      -0.0018352000
_diffrn_orient_matrix_UB_31      0.0416160000
_diffrn_orient_matrix_UB_32      0.0072449000
_diffrn_orient_matrix_UB_33      0.0387701000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14130
_diffrn_reflns_theta_full        29.3137
_diffrn_reflns_theta_max         29.31
_diffrn_reflns_theta_min         2.74
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.491
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.8814
_exptl_crystal_F_000             1366.0792
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.8600
_refine_diff_density_min         -1.0290
_refine_diff_density_rms         0.1195
_refine_ls_d_res_high            0.7258
_refine_ls_d_res_low             7.4326
_refine_ls_goodness_of_fit_ref   1.0509
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    33
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0509
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+2.7986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -10
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -7
_reflns_number_gt                4875
_reflns_number_total             5697
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6ra24115h2.cif
_cod_data_source_block           em129-cr3
_cod_original_cell_volume        2417.08(17)
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7236272
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1W(H1Wa,H1Wb,O3,O4,O5,O6,O7,O8,O9,O10,O11,O12,O13,N1,N2,N3,N4,N5,C1,C2,C3)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C9(H9a,H9b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C12(H12), C13(H13), C14(H14)
2.d Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C17(H17a,H17b,H17c)
;
_olex2_submission_special_instructions 'No special instructions were received'