Anion-Perturbed Magnetic Slow Relaxation in Planar {Dy4} Clusters
Yan-Zhen Zheng; Yanhua Lan; Christopher E. Anson; Annie K. Powell; Inorganic Chemistry 47 (2008) 10813–10815; doi:10.1021/ic8016722

data_4306796
_publ_contact_author
;
      Professor Annie K. Powell
      Institut of Anorganische Chemie, University Karlsruhe (TH),
      Engesserstrasse Geb. 30.45
      76128 Karlsruhe,
      Germany.
;
_publ_contact_author_email       Powell@aoc.uni-karlsruhe.de
_publ_contact_author_fax         49-721-6088142
_publ_contact_author_phone       49-721-6082135
_publ_section_title
;
Anion-Perturbed Magnetic Slow Relaxation in Planar {Dy4} Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10813
_journal_page_last               10815
_journal_paper_doi               10.1021/ic8016722
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C46 H72 Cl4 Dy4 N4 O20'
_chemical_formula_weight         1792.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                87.53(3)
_cell_angle_beta                 66.88(3)
_cell_angle_gamma                63.59(3)
_cell_formula_units_Z            1
_cell_length_a                   11.221(2)
_cell_length_b                   11.934(2)
_cell_length_c                   14.145(3)
_cell_measurement_temperature    180(2)
_cell_volume                     1540.2(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      180(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20169
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    5.039
_exptl_absorpt_correction_T_max  0.7193
_exptl_absorpt_correction_T_min  0.2642
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.300
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5104
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0717P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                4502
_reflns_number_total             5104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8016722_si_002_2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1540.3(5)
_cod_database_code               4306796