Magnetic properties of a europium(III) complex - possible multiplet crossover.
Mičová, Romana; Bielková, Zuzana; Rajnák, Cyril; Titiš, Ján; Moncoľ, Ján; Bieńko, Alina; Boča, Roman; Dalton transactions (Cambridge, England : 2003) 53 (2024) 1492–1496; doi:10.1039/d3dt03901c

data_7714673
_publ_section_title
;
 Magnetic properties of a europium(III) complex - possible multiplet
 crossover.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1492
_journal_page_last               1496
_journal_paper_doi               10.1039/d3dt03901c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C19 H22 Eu N5 O15 Zn'
_chemical_formula_sum            'C19 H22 Eu N5 O15 Zn'
_chemical_formula_weight         777.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-24
_audit_creation_method
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Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-09-24 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.792(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1308(6)
_cell_length_b                   28.357(3)
_cell_length_c                   10.3214(8)
_cell_measurement_reflns_used    22638
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.03
_cell_measurement_theta_min      4.72
_cell_volume                     2571.6(4)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            16856
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        66.603
_diffrn_reflns_theta_max         66.603
_diffrn_reflns_theta_min         4.718
_exptl_absorpt_coefficient_mu    19.200
_exptl_absorpt_correction_T_max  0.7596
_exptl_absorpt_correction_T_min  0.0150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_description       needle
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.989
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         4284
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0915
_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^)+(0.1906P)^2^+3.8734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2616
_refine_ls_wR_factor_ref         0.2735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3338
_reflns_number_total             4284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03901c2.cif
_cod_data_source_block           crrm49
_cod_depositor_comments          'Adding full bibliography for 7714673.cif.'
_cod_database_code               7714673
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.597
_shelx_estimated_absorpt_t_min   0.075
_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) groups, All O(H,H) groups
2. Restrained distances
 N4-O7 = N4A-O8A = N4-O8 = N4A-O7A = N4-O12 = N4A-O12A
 1.22 with sigma of 0.02
 Eu1-O7 \\sim Eu1-O7A
 with sigma of 0.02
 Eu1-O8 \\sim Eu1-O8A
 with sigma of 0.02
3. Restrained planarity
 O7, O8, N4, O12
 with sigma of 0.1
 O8A, O8A, N4A, O12A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(O7) = Uanis(O7A)
Uanis(O8) = Uanis(O8A)
Uanis(O12) = Uanis(O12A)
Uanis(N4) = Uanis(N4A)
5. Rigid body (RIGU) restrains
 O7, O8, N4, O12, O7A, O8A, N4A, O12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Eu1, O7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Eu1, O14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{O7A, O8A, N4A, O12A} sigma for 1-2: 0.01, 1-3: 0.04
as in
{O7, O8, N4, O12}
7. Others
 Sof(O7A)=Sof(O8A)=Sof(N4A)=Sof(O12A)=1-FVAR(1)
 Sof(O7)=Sof(O8)=Sof(N4)=Sof(O12)=FVAR(1)
8.a Rotating group:
 O5(H5A,H5B)
8.b Ternary CH refined with riding coordinates:
 C10(H10)
8.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C9(H9A,H9B)
8.d Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C14(H14), C12(H12), C8(H8), C5(H5), C4(H4), C3(H3)
8.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C1(H1A,H1B,H1C)
8.f Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_shelx_res_checksum              33320
_shelx_hkl_checksum              46474
_olex2_submission_special_instructions 'No special instructions were received'