Dinuclear dysprosium SMMs bridged by a neutral bipyrimidine ligand: two crystal systems that depend on different lattice solvents lead to a distinct slow relaxation behaviour.
Sun, Wen-Bin; Yan, Bing; Jia, Li-Hui; Wang, Bing-Wu; Yang, Qian; Cheng, Xin; Li, Hong-Feng; Chen, Peng; Wang, Zhe-Ming; Gao, Song; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8790–8794; doi:10.1039/c6dt01082b

data_7039050
_publ_section_title
;
 Dinuclear dysprosium SMMs bridged by a neutral bipyrimidine ligand: two
 crystal systems that depend on different lattice solvents lead to a
 distinct slow relaxation behaviour.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8790
_journal_page_last               8794
_journal_paper_doi               10.1039/c6dt01082b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C102 H75 Dy2 N6 O12'
_chemical_formula_weight         1901.68
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_update_record
;
2016-04-15 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                63.104(4)
_cell_angle_beta                 69.918(4)
_cell_angle_gamma                64.260(4)
_cell_formula_units_Z            1
_cell_length_a                   13.3403(5)
_cell_length_b                   13.7896(5)
_cell_length_c                   15.0024(6)
_cell_measurement_reflns_used    13523
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4830
_cell_measurement_theta_min      3.0830
_cell_volume                     2179.67(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_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  0.0331
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19672
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    1.768
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             957
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8995
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+0.8651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                8227
_reflns_number_total             8995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01082b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7039049--7039050.cif.'
_cod_original_cell_volume        2179.67(14)
_cod_database_code               7039050