Towards nanostructured arrays of single molecule magnets: new Fe19 oxyhydroxide clusters displaying high ground state spins and hysteresis †
Goodwin, Jeremy C.; Sessoli, Roberta; Gatteschi, Dante; Wernsdorfer, Wolfgang; Powell, Annie K.; Heath, Sarah L.; Journal of the Chemical Society, Dalton Transactions  (2000) 1835–; doi:10.1039/b002135k

data_7009579
_publ_section_title
;
 Towards nanostructured arrays of single molecule magnets: new Fe19
 oxyhydroxide clusters displaying high ground state spins and
 hysteresis&#x200A;&#x2020;
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1835
_journal_paper_doi               10.1039/b002135k
_journal_year                    2000
_chemical_formula_sum            'C80 H194 Fe19 N11 O103'
_chemical_formula_weight         4019.61
_chemical_name_common            'Etheidi Crust'
_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                110.472(4)
_cell_angle_beta                 94.820(5)
_cell_angle_gamma                98.137(4)
_cell_formula_units_Z            1
_cell_length_a                   13.044(3)
_cell_length_b                   17.624(4)
_cell_length_c                   18.621(4)
_cell_measurement_reflns_used    4005
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      1.59
_cell_volume                     3928.6(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.3166
_diffrn_reflns_av_sigmaI/netI    0.6498
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49820
_diffrn_reflns_theta_full        28.52
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.805
_exptl_absorpt_correction_T_max  0.962219
_exptl_absorpt_correction_T_min  0.675329
_exptl_absorpt_correction_type   Semi-empirical
_exptl_absorpt_process_details   'Repeated and equivalent reflections'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2069
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.557
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.818
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         18893
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.819
_refine_ls_R_factor_all          0.4014
_refine_ls_R_factor_gt           0.1097
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1346P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2493
_refine_ls_wR_factor_ref         0.3579
_reflns_number_gt                3737
_reflns_number_total             18893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002135k.txt
_cod_data_source_block           ihs41m
_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        3928.5(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009579