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_7234172
_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         'C32 H22 F18 N2 O8 Tb'
_chemical_formula_sum            'C32 H22 F18 N2 O8 Tb'
_chemical_formula_weight         1063.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-29 deposited with the CCDC.    2019-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.802(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.5914(10)
_cell_length_b                   17.0984(6)
_cell_length_c                   22.9681(10)
_cell_measurement_reflns_used    133
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      17.5647
_cell_measurement_theta_min      2.8997
_cell_volume                     8053.7(6)
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1202
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            453485
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.043
_diffrn_source                   fine-focus
_exptl_absorpt_coefficient_mu    1.888
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_description       neddle
_exptl_crystal_F_000             4152
_exptl_crystal_size_max          0.454
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.064
_refine_diff_density_max         2.544
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1126
_refine_ls_number_reflns         14753
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+58.4047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1409
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11384
_reflns_number_total             14753
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra06506g2.cif
_cod_data_source_block           shelx_CCDC2
_cod_database_code               7234172
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.481
_shelx_estimated_absorpt_t_max   0.889
_shelx_res_checksum              24016