Assessing the exchange coupling in binuclear lanthanide(iii) complexes and the slow relaxation of the magnetization in the antiferromagnetically coupled Dy2derivative
Chow, Chun Y.; Bolvin, Hélène; Campbell, Victoria E.; Guillot, Régis; Kampf, Jeff W.; Wernsdorfer, Wolfgang; Gendron, Frédéric; Autschbach, Jochen; Pecoraro, Vincent L.; Mallah, Talal; Chem. Sci. 6 (2015) 4148–; doi:10.1039/C5SC01029B

data_1519401
_publ_section_title
;
 Assessing the exchange coupling in binuclear lanthanide(iii) complexes
 and the slow relaxation of the magnetization in the antiferromagnetically
 coupled Dy2derivative
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              4148
_journal_paper_doi               10.1039/C5SC01029B
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety
'C77 H64 Ga4 N12 O26 Tb2, 3(C5 H5 N), 2(C H4 O), 3(O H2) '
_chemical_formula_sum            'C94 H93 Ga4 N15 O31 Tb2'
_chemical_formula_weight         2525.55
_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
;
2014-08-22 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.3020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.1697(6)
_cell_length_b                   22.1217(6)
_cell_length_c                   17.9895(5)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      2.49
_cell_volume                     9884.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      100(1)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            152738
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.67
_diffrn_reflns_theta_min         1.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.462
_exptl_absorpt_correction_T_max  0.9298
_exptl_absorpt_correction_T_min  0.5670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5056
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.467
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         15061
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.309
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+49.1919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                11375
_reflns_number_total             15061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc01029b2.cif
_cod_data_source_block           2-Ga4Tb2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1519400--1519404.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1519401