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_7234169
_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 Gd N2 O8'
_chemical_formula_sum            'C32 H22 F18 Gd N2 O8'
_chemical_formula_weight         1061.76
_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                 114.560(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.2869(17)
_cell_length_b                   16.8565(15)
_cell_length_c                   22.8736(19)
_cell_measurement_reflns_used    156
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.5567
_cell_measurement_theta_min      2.1599
_cell_volume                     7815.7(12)
_computing_cell_refinement       'APEX3 v2015.5-2 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v4.2.4'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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  0.0681
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            99215
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.462
_diffrn_reflns_theta_min         2.009
_diffrn_source                   fine-focus
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6095
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_description       needle
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.070
_refine_diff_density_max         4.209
_refine_diff_density_min         -3.973
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         14399
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0146P)^2^+183.0852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11161
_reflns_number_total             14399
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra06506g2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        7815.7(11)
_cod_database_code               7234169
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              19639