A homospin iron(II) single chain magnet.
Przybylak, Szymon W; Tuna, Floriana; Teat, Simon J; Winpenny, Richard E P; Chemical communications (Cambridge, England)  (2008) 1983–1985; doi:10.1039/b717277j

data_7103085
_publ_section_title
;
 A homospin iron(II) single chain magnet.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1983
_journal_page_last               1985
_journal_paper_doi               10.1039/b717277j
_journal_year                    2008
_chemical_formula_sum            'C155.2 H121.2 Cl24.8 Fe18 N29.2 O47.2'
_chemical_formula_weight         5034.87
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.344(2)
_cell_angle_beta                 90.670(2)
_cell_angle_gamma                109.256(2)
_cell_formula_units_Z            1
_cell_length_a                   13.7988(12)
_cell_length_b                   13.9589(12)
_cell_length_c                   26.605(2)
_cell_measurement_reflns_used    7912
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.92
_cell_measurement_theta_min      2.23
_cell_volume                     4827.0(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6894
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            35904
_diffrn_reflns_theta_full        24.01
_diffrn_reflns_theta_max         24.01
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.732
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2524
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.355
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1521
_refine_ls_number_reflns         16210
_refine_ls_number_restraints     1470
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0731P)^2^+9.7985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                13167
_reflns_number_total             16210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717277j.txt
_cod_data_source_block           chain
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C155.20 H121.20 Cl24.80 Fe18 N29.20 O47.20'
_cod_database_code               7103085