Structure changes from radical-3d ring dimer to radical-3d-4f 1D chain with different magnetic properties
Hu, Peng; Wu, Yan-Ni; Zhao, Yan-Hua; Cao, Jiang-Fei; Lai, Jia-Long; Ma, Dan-Yu; Zhu, Li-Li; Xiao, Feng-Ping; Inorganica Chimica Acta 512 (2020) 119867–; doi:10.1016/j.ica.2020.119867

data_1564059
_publ_section_title
;
 Structure changes from radical-3d ring dimer to radical-3d-4f 1D chain
 with different magnetic properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119867
_journal_paper_doi               10.1016/j.ica.2020.119867
_journal_volume                  512
_journal_year                    2020
_chemical_formula_sum            'C51 H41 Cu F30 Gd N6 O16'
_chemical_formula_weight         1784.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 108.813(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.704(4)
_cell_length_b                   10.3832(13)
_cell_length_c                   22.267(3)
_cell_measurement_reflns_used    15598
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.7
_cell_volume                     6719.6(15)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22755
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.015
_diffrn_reflns_theta_min         2.083
_exptl_absorpt_coefficient_mu    1.445
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_description       block
_exptl_crystal_F_000             3520
_refine_diff_density_max         1.361
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         5852
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0425
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4741
_reflns_number_total             5852
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            gdCu.cif
_cod_data_source_block           gd
_cod_original_cell_volume        6719.8(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1564059
_shelxl_version_number           2014-3
_shelx_res_checksum              91554
_shelx_hkl_checksum              55508