Nitronyl nitroxide biradical-supported lanthanide hetero-spin compounds: Magnetic relaxation in Dy analogue
Li, Hongdao; Xie, Jing; Xi, Lu; Zhai, Lijun; Niu, Yulan; Inorganica Chimica Acta 499 (2020) 119188–; doi:10.1016/j.ica.2019.119188

data_1565690
_publ_section_title
;
 Nitronyl nitroxide biradical-supported lanthanide hetero-spin compounds:
 Magnetic relaxation in Dy analogue
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119188
_journal_paper_doi               10.1016/j.ica.2019.119188
_journal_volume                  499
_journal_year                    2020
_chemical_formula_moiety         'C70 H60 Br2 F36 Gd2 N8 O20'
_chemical_formula_sum            'C70 H60 Br2 F36 Gd2 N8 O20'
_chemical_formula_weight         2491.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                97.778(19)
_cell_angle_beta                 93.331(10)
_cell_angle_gamma                103.871(8)
_cell_formula_units_Z            2
_cell_length_a                   11.910(5)
_cell_length_b                   16.937(8)
_cell_length_c                   23.503(10)
_cell_measurement_reflns_used    7901
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4540(3)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_av_unetI/netI     0.1457
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54841
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.775
_diffrn_reflns_theta_min         3.033
_exptl_absorpt_coefficient_mu    2.471
_exptl_absorpt_correction_T_max  0.641
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.073
_refine_diff_density_min         -2.501
_refine_diff_density_rms         0.259
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1319
_refine_ls_number_reflns         21466
_refine_ls_number_restraints     339
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1999
_refine_ls_R_factor_gt           0.1458
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0050P)^2^+300.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3040
_refine_ls_wR_factor_ref         0.3279
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11825
_reflns_number_total             20328
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-499-119188.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_database_code               1565690
_shelx_shelxl_version_number     2014/7