The effect of the disposition of coordinated oxygen atoms on the magnitude of the energy barrier for magnetization reversal in a family of linear trinuclear Zn-Dy-Zn complexes with a square-antiprism DyO8 coordination sphere.
Oyarzabal, Itziar; Rodríguez-Diéguez, Antonio; Barquín, Montserrat; Seco, José M; Colacio, Enrique; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4278–4286; doi:10.1039/c7dt00138j

data_7042287
_publ_section_title
;
 The effect of the disposition of coordinated oxygen atoms on the
 magnitude of the energy barrier for magnetization reversal in a family of
 linear trinuclear Zn-Dy-Zn complexes with a square-antiprism DyO8
 coordination sphere.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4278
_journal_page_last               4286
_journal_paper_doi               10.1039/c7dt00138j
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C41 H44 Br4 Cl2 Dy N5 O12 Zn2'
_chemical_formula_weight         1482.59
_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
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-12-22 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                98.179(3)
_cell_angle_beta                 94.615(3)
_cell_angle_gamma                91.774(3)
_cell_formula_units_Z            2
_cell_length_a                   11.820(2)
_cell_length_b                   12.875(2)
_cell_length_c                   15.948(3)
_cell_measurement_reflns_used    48327
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.72
_cell_measurement_theta_min      2.50
_cell_volume                     2392.3(7)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker ApexII'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker Axs APEX automatic diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28060
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.220
_diffrn_reflns_theta_min         1.295
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.058
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.599
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         10772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+2.9292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9031
_reflns_number_total             10772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00138j2.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7042287--7042292.cif.
;
_cod_original_cell_volume        2392.2(7)
_cod_database_code               7042287
_shelxl_version_number           2014-3
_shelx_res_checksum              77066