Increasing the effective energy barrier promoted by the change of a counteranion in a Zn-Dy-Zn SMM: slow relaxation via the second excited state.
Oyarzabal, I.; Ruiz, J.; Ruiz, E.; Aravena, D.; Seco, J. M.; Colacio, E.; Chemical communications (Cambridge, England) 51 (2015) 12353–12356; doi:10.1039/c5cc04495b

data_7117569
_publ_section_title
;
 Increasing the effective energy barrier promoted by the change of a
 counteranion in a Zn-Dy-Zn SMM: slow relaxation via the second excited
 state.
;
_journal_issue                   62
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12353
_journal_page_last               12356
_journal_paper_doi               10.1039/c5cc04495b
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C40 H40 Br4 Cl2 Dy F6 N4 O8 P Zn2'
_chemical_formula_weight         1533.51
_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
;
2015-05-28 deposited with the CCDC.
2015-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.4595(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1014(2)
_cell_length_b                   18.2552(3)
_cell_length_c                   15.9346(2)
_cell_measurement_reflns_used    6389
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4830
_cell_measurement_theta_min      1.9830
_cell_volume                     4932.51(12)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologie'
_computing_data_collection       'CrysAlisPro, Agilent Technologie'
_computing_data_reduction        'CrysAlisPro, Agilent Technologie'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16724
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    5.921
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             2964
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0246P)^2^+14.0245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                3679
_reflns_number_total             4336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc04495b2.cif
_cod_data_source_block           Compound1
_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/current/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 
;
_cod_original_cell_volume        4932.51(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7117569