Unprecedented chemical transformation: crystallographic evidence for 1,1,2,2-tetrahydroxyethane captured within an Fe~6~Dy~3~ single molecule magnet
Schmidt, Sebastian; Prodius, Denis; Mereacre, Valeriu; Kostakis, George E.; Powell, Annie K.; Chemical Communications (Cambridge, United Kingdom) 49 (2013) 1696–1698; doi:10.1039/c2cc38006d

data_7112462
_publ_section_title
;
 Unprecedented chemical transformation: crystallographic evidence for
 1,1,2,2-tetrahydroxyethane captured within an Fe~6~Dy~3~ single molecule
 magnet
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   17
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1696
_journal_page_last               1698
_journal_paper_doi               10.1039/c2cc38006d
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C42 H88 Dy3 Fe6 N31 O27'
_chemical_formula_weight         2282.03
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9586(9)
_cell_length_b                   18.4257(14)
_cell_length_c                   28.917(3)
_cell_measurement_reflns_used    2139
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.08
_cell_measurement_theta_min      2.02
_cell_volume                     7437.4(11)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.967
_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  0.1272
_diffrn_reflns_av_sigmaI/netI    0.1144
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28156
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    4.204
_exptl_absorpt_correction_T_max  0.5183
_exptl_absorpt_correction_T_min  0.4196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4508
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.923
_refine_diff_density_min         -1.793
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7091
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0610
_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^)+(0.0535P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                4032
_reflns_number_total             7091
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7108871
_cod_data_source_file            c2cc38006d.txt
_cod_data_source_block           dy42ac
_cod_original_cell_volume        7437.4(10)
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               7112462