Lanthanide chains containing the naphthalenyl nitronyl nitroxide radical
Sarmiento, Charlie V.; Araujo, Thamyres A.; Reis, Samira G.; de Souza, Mateus S.; Allão Cassaro, Rafael A.; Novak, Miguel A.; Vaz, Maria G. F.; RSC Advances 9 (2019) 30302–; doi:10.1039/C9RA06506G

data_7234170
_publ_section_title
;
 Lanthanide chains containing the naphthalenyl nitronyl nitroxide radical
;
_journal_issue                   52
_journal_name_full               'RSC Advances'
_journal_page_first              30302
_journal_paper_doi               10.1039/C9RA06506G
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C49 H41 F18 N4 O10 Y, 4(O)'
_chemical_formula_sum            'C49 H41 F18 N4 O14 Y'
_chemical_formula_weight         1340.77
_chemical_properties_physical    'loses crystallinity at low temperature'
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-02 deposited with the CCDC.    2019-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                73.103(3)
_cell_angle_beta                 88.416(3)
_cell_angle_gamma                68.899(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7544(8)
_cell_length_b                   14.3568(10)
_cell_length_c                   19.1732(12)
_cell_measurement_reflns_used    120
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      18.0299
_cell_measurement_theta_min      2.1643
_cell_volume                     3122.4(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       '\f\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47995
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         2.203
_diffrn_source                   fine-focus
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS, Inc)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.690
_exptl_crystal_size_mid          0.384
_exptl_crystal_size_min          0.360
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         8647
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.1023
_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^)+29.8472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2244
_refine_ls_wR_factor_ref         0.2411
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6931
_reflns_number_total             8647
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra06506g2.cif
_cod_data_source_block           Y_mononuclear
_cod_database_code               7234170
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.532
_shelx_estimated_absorpt_t_max   0.704
_shelx_res_checksum              8094