Direct observation of a ferri-to-ferromagnetic transition in a fluoride-bridged 3d‒4f molecular cluster
Dreiser, Jan; Pedersen, Kasper S.; Piamonteze, Cinthia; Rusponi, Stefano; Salman, Zaher; Ali, Md. Ehesan; Schau-Magnussen, Magnus; Thuesen, Christian Aa.; Piligkos, Stergios; Weihe, Høgni; Mutka, Hannu; Waldmann, Oliver; Oppeneer, Peter; Bendix, Jesper; Nolting, Frithjof; Brune, Harald; Chemical Science 3 (2012) 1024–; doi:10.1039/c2sc00794k

data_1515046
_publ_section_title
;
 Direct observation of a ferri-to-ferromagnetic transition in a
 fluoride-bridged 3d--4f molecular cluster
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1024
_journal_paper_doi               10.1039/c2sc00794k
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C50 H28 Cr Dy2 F38 N5 O16'
_chemical_formula_sum            'C50 H28 Cr Dy2 F38 N5 O16'
_chemical_formula_weight         2053.77
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 115.474(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.3208(13)
_cell_length_b                   15.7874(15)
_cell_length_c                   18.718(3)
_cell_measurement_reflns_used    31654
_cell_measurement_temperature    122(1)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.55
_cell_volume                     7021.8(15)
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      122(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f 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  0.1035
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            73764
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    2.424
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3956
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.562
_refine_diff_density_min         -.836
_refine_diff_density_rms         .137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         8075
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0412P)^2^+38.3649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                6301
_reflns_number_total             8075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc00794k.txt
_cod_data_source_block           kcd699_I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        7021.9(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1515046