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_7009577
_publ_contact_author             'Dr Sarah L. Heath'
_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            'C70 H201 Cl Fe19 N10 O113.5'
_chemical_formula_weight         4096.01
_chemical_name_common            'Metheidi Chloride Crust'
_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                108.7310(10)
_cell_angle_beta                 95.0490(10)
_cell_angle_gamma                97.9560(10)
_cell_formula_units_Z            1
_cell_length_a                   13.3960(8)
_cell_length_b                   17.6134(11)
_cell_length_c                   19.0634(11)
_cell_measurement_reflns_used    7615
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.28
_cell_volume                     4176.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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 0.918
_diffrn_measured_fraction_theta_max 0.918
_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  0.0743
_diffrn_reflns_av_sigmaI/netI    0.0966
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27770
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_T_max  0.789943
_exptl_absorpt_correction_T_min  0.598295
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'repeated and equivalent reflections'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2110
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          01.2
_refine_diff_density_max         1.492
_refine_diff_density_min         -1.640
_refine_diff_density_rms         0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         19085
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0734
_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^)+(0.1590P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2463
_reflns_number_gt                11334
_reflns_number_total             19085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002135k.txt
_cod_data_source_block           ihs50m
_cod_depositor_comments
;
 Removing the '_publ_author' data item since it was not found in the core
 CIF dictionary and the same information was already provided in the official
 bibliography data items. No information was lost by removing this data item.

 Antanas Vaitkus,
 2017-03-07
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C70 H201 Cl Fe19 N10 O113.50'
_cod_database_code               7009577