Modulating spin dynamics of LnIII-radical complexes by using different coligand
Tian, Li; Li, Ting; Zhou, Shang Yong; Li, Xin; Liu, Zhong Yi; Guo, Jian Hua; Liao, Dai-zheng; RSC Adv.  (2015) –; doi:10.1039/C5RA21991D

data_7223576
_publ_section_title
;
 Modulating spin dynamics of LnIII-radical complexes by using different
 coligand
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA21991D
_journal_year                    2015
_chemical_formula_sum            'C40.5 H27 Cl F36 Gd2 N5 O16'
_chemical_formula_weight         1873.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-03 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 120.758(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.752(4)
_cell_length_b                   24.466(4)
_cell_length_c                   23.085(3)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.30
_cell_volume                     12499(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33574
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    2.319
_exptl_absorpt_correction_T_max  0.7224
_exptl_absorpt_correction_T_min  0.6803
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7216
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.508
_refine_diff_density_min         -1.828
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    condtr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     932
_refine_ls_number_reflns         10917
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0629P)^2^+104.1925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                8482
_reflns_number_total             10917
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra21991d2.cif
_cod_data_source_block           n141107c
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C40.50 H27 Cl F36 Gd2 N5 O16'
_cod_database_code               7223576
_audit_block_doi                 10.5517/cc14hr8n