Linear chain and mononuclear tri-spin compounds based on the lanthanide-nitronyl nitroxide radicals: structural design and magnetic properties
Wang, Ya-Li; Zhou, Na; Ma, Yue; Qin, Zi-Xuan; Wang, Qing-Lun; Li, Li-Cun; Cheng, Peng; Liao, Dai-Zheng; CrystEngComm 14 (2012) 235–; doi:10.1039/c1ce06016c

data_7207126
_publ_section_title
;
 Linear chain and mononuclear tri-spin compounds based on the
 lanthanide-nitronyl nitroxide radicals: structural design and magnetic
 properties
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              235
_journal_paper_doi               10.1039/c1ce06016c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C55 H49 F18 N4 O12 Pr'
_chemical_formula_weight         1440.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.13(3)
_cell_angle_beta                 73.10(3)
_cell_angle_gamma                89.59(3)
_cell_formula_units_Z            2
_cell_length_a                   12.421(3)
_cell_length_b                   15.856(3)
_cell_length_c                   18.210(4)
_cell_measurement_reflns_used    27437
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      3.06
_cell_volume                     3187.7(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26632
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.8583
_exptl_absorpt_correction_T_min  0.8043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.008
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         11197
_refine_ls_number_restraints     300
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1380P)^2^+7.1469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2258
_refine_ls_wR_factor_ref         0.2400
_reflns_number_gt                9006
_reflns_number_total             11197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06016c.txt
_cod_data_source_block           c090310a
_cod_original_cell_volume        3187.7(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207126