Slow Magnetic Relaxation in Luminescent Mononuclear Dysprosium(III) and Erbium(III) Pentanitrate Complexes with the Same LnO10 Coordination Geometry
Chen, Lei; Zhou, JianJun; Yuan, Aihua; Song, You; Dalton Trans.  (2017) –; doi:10.1039/C7DT02905E

data_7044486
_publ_section_title
;
 Slow Magnetic Relaxation in Luminescent Mononuclear Dysprosium(III) and
 Erbium(III) Pentanitrate Complexes with the Same LnO10 Coordination
 Geometry
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02905E
_journal_year                    2017
_chemical_formula_sum            'C32 H72 Dy N7 O15'
_chemical_formula_weight         957.46
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-10-10 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.319(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4086(4)
_cell_length_b                   16.7714(4)
_cell_length_c                   20.7859(6)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.418
_cell_measurement_theta_min      2.385
_cell_volume                     4795.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIMOND(Brandenburg & Putz, 2005)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45977
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.590
_exptl_absorpt_coefficient_mu    1.621
_exptl_absorpt_correction_T_max  0.5632
_exptl_absorpt_correction_T_min  0.5226
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             1996
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_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.400
_refine_diff_density_max         1.532
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9391
_refine_ls_number_restraints     2620
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+3.2953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1409
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5229
_reflns_number_total             9391
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02905e2.cif
_cod_data_source_block           1
_cod_database_code               7044486
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.523
_shelx_estimated_absorpt_t_max   0.563
_shelx_res_checksum              54191