Lanthanide coordination complexes framed by sodium ions: Slow relaxation of the magnetization in the Dy(ΙΙΙ) derivative.
Konstantatos, Andreas; Sørensen, Mikkel A.; Bendix, Jesper; Weihe, Høgni; Dalton Trans.  (2017) –; doi:10.1039/C7DT00863E

data_7042707
_publ_section_title
;
 Lanthanide coordination complexes framed by sodium ions: Slow relaxation
 of the magnetization in the Dy(\I\I\I) derivative.
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00863E
_journal_year                    2017
_chemical_formula_moiety
'C74 H84 Er4 N10 Na2 O24, 4(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C86 H116 Er4 N14 Na2 O30'
_chemical_formula_weight         2540.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-03-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-04-11 deposited with the CCDC.
2017-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                63.479(4)
_cell_angle_beta                 77.978(3)
_cell_angle_gamma                63.351(2)
_cell_formula_units_Z            1
_cell_length_a                   13.844(1)
_cell_length_b                   14.4960(15)
_cell_length_c                   14.9176(12)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.26
_cell_volume                     2394.0(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39284
_diffrn_reflns_theta_full        25.0273
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.565
_exptl_absorpt_correction_T_max  0.7414
_exptl_absorpt_correction_T_min  0.6306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1002 before and 0.0836 after correction. The Ratio of minimum to maximum transmission is 0.8506. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.7596
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1260.1523
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.081
_refine_diff_density_max         1.0694
_refine_diff_density_min         -0.9826
_refine_diff_density_rms         0.2429
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             7.4871
_refine_ls_goodness_of_fit_ref   1.0171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    89
_refine_ls_number_parameters     627
_refine_ls_number_reflns         8457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0171
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0316P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0829
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                6530
_reflns_number_total             8457
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c7dt00863e2.cif
_cod_data_source_block           mo_D8V1726_0m-2a
_cod_database_code               7042707
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O15(H15a,H15b)
2.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C60(H60), C67(H67), C24(H24), C30(H30), C31(H31), C48(H48),
 C49(H49), C15(H15), C20(H20), C23(H23), C27(H27), C1aa(H1aa), C33(H33),
 C37(H37), C38(H38), C4aa(H4aa), C21(H21), C0ba(H0ba), C3aa(H3aa), C5(H5)
2.c Idealised Me refined as rotating group:
 C5aa(H5aa,H5ab,H5ac), C8aa(H8aa,H8ab,H8ac), C25(H25a,H25b,H25c), C26(H26a,
 H26b,H26c), C6aa(H6aa,H6ab,H6ac), C9aa(H9aa,H9ab,H9ac), C32(H32a,H32b,H32c),
 C1ba(H1ba,H1bb,H1bc), C2aa(H2aa,H2ab,H2ac), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c)
;
_olex2_submission_special_instructions 'No special instructions were received'