A Dy2 single-molecule magnet with benzoate anions and phenol-O(-) bridging groups.
Ke, Hongshan; Zhang, Sheng; Li, Xin; Wei, Qing; Xie, Gang; Wang, Wenyuan; Chen, Sanping; Dalton transactions (Cambridge, England : 2003) 44 (2015) 21025–21031; doi:10.1039/c5dt03607k

data_7037157
_publ_section_title
;
 A Dy2 single-molecule magnet with benzoate anions and phenol-O(-)
 bridging groups.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              21025
_journal_page_last               21031
_journal_paper_doi               10.1039/c5dt03607k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C62 H62 Dy2 N8 O22'
_chemical_formula_weight         1596.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1jq2gs
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-13 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.478(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.432(2)
_cell_length_b                   10.503(2)
_cell_length_c                   24.428(4)
_cell_measurement_reflns_used    3524
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.96
_cell_volume                     3408.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX SMART II'
_diffrn_measurement_method       \w
_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  0.1236
_diffrn_reflns_av_sigmaI/netI    0.1524
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16331
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    2.254
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.325
_refine_diff_density_min         -2.542
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.577
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5965
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.574
_refine_ls_R_factor_all          0.1904
_refine_ls_R_factor_gt           0.1549
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.0560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2222
_reflns_number_gt                4465
_reflns_number_total             5965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03607k2.cif
_cod_data_source_block           xb8432_0m
_cod_depositor_comments          'Adding full bibliography for 7037157.cif.'
_cod_original_cell_volume        3408.9(11)
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               7037157