A series of heterospin complexes based on lanthanides and pyridine biradicals: synthesis, structure and magnetic properties
Tian, Li; Zhou, Shang Yong; Li, Xin; Li, Ting; Liu, Zhong Yi; Wang, Xiuguang; RSC Adv.  (2015) –; doi:10.1039/C4RA15074K

data_7219443
_publ_section_title
;
 A series of heterospin complexes based on lanthanides and pyridine
 biradicals: synthesis, structure and magnetic properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA15074K
_journal_year                    2015
_chemical_formula_sum            'C75 H76 F36 N10 Nd2 O20'
_chemical_formula_weight         2409.94
_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_block_doi                 10.5517/cc13r286
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-19 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                89.120(3)
_cell_angle_beta                 80.018(3)
_cell_angle_gamma                75.287(3)
_cell_formula_units_Z            2
_cell_length_a                   12.3461(17)
_cell_length_b                   12.9126(18)
_cell_length_c                   31.521(4)
_cell_measurement_reflns_used    7531
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      2.23
_cell_volume                     4784.6(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            26404
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  0.8296
_exptl_absorpt_correction_T_min  0.8113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.553
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1408
_refine_ls_number_reflns         16541
_refine_ls_number_restraints     275
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+25.6883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                13444
_reflns_number_total             16541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra15074k2.cif
_cod_data_source_block           n141008c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4784.6(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219443