A family of lanthanide compounds based on nitronyl nitroxide radicals: synthesis, structure, magnetic and fluorescence properties
Lv, Xue-Hui; Yang, Shuai-Liang; Li, Yuan-Xia; Zhang, Chen-Xi; Wang, Qing-Lun; RSC Adv. 7 (2017) 38179–; doi:10.1039/C7RA05764D

data_7228890
_publ_section_title
;
 A family of lanthanide compounds based on nitronyl nitroxide radicals:
 synthesis, structure, magnetic and fluorescence properties
;
_journal_issue                   61
_journal_name_full               'RSC Adv.'
_journal_page_first              38179
_journal_paper_doi               10.1039/C7RA05764D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C45 H47 Dy F18 N6 O10'
_chemical_formula_sum            'C45 H47 Dy F18 N6 O10'
_chemical_formula_weight         1336.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-08 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.967(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6610(12)
_cell_length_b                   17.3720(15)
_cell_length_c                   24.491(2)
_cell_measurement_reflns_used    6391
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      72.50
_cell_measurement_theta_min      27.50
_cell_volume                     5373.8(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r5'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r5'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 11.11
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Saturn944 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            42338
_diffrn_reflns_theta_full        72.72
_diffrn_reflns_theta_max         72.72
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.547
_exptl_absorpt_correction_T_max  0.3808
_exptl_absorpt_correction_T_min  0.2798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2668
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.239
_refine_diff_density_min         -1.603
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.00073(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         10500
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0931P)^2^+4.3040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                9071
_reflns_number_total             10500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra05764d2.cif
_cod_data_source_block           shelxl_CCDC1
_cod_database_code               7228890