Coherent electron spin manipulation in a dilute oriented ensemble of molecular nanomagnets: pulsed EPR on doped single crystals
Fabrizio Moro; Danielle Kaminski; Floriana Tuna; George F. S. Whitehead; Grigore A. Timco; David Collison; Richard E. P. Winpenny; Arzhang Ardavan; Eric J. L. McInnes; Chem.Commun. 50 (2013) 91–; doi:10.1039/c3cc46326e

data_7110147
_publ_section_title
;
 Coherent electron spin manipulation in a dilute oriented ensemble of
 molecular nanomagnets: pulsed EPR on doped single crystals
;
_journal_name_full               Chem.Commun.
_journal_page_first              91
_journal_paper_doi               10.1039/c3cc46326e
_journal_volume                  50
_journal_year                    2013
_chemical_formula_sum            'C82 H152 Cr7 F8 N O32 Zn'
_chemical_formula_weight         2245.42
_space_group_crystal_system      tetragonal
_space_group_IT_number           79
_space_group_name_Hall           'I 4'
_space_group_name_H-M_alt        'I 4'
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-06-26T13:50:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.8766(5)
_cell_length_b                   19.8766(5)
_cell_length_c                   16.0127(12)
_cell_measurement_temperature    150(2)
_cell_volume                     6326.3(5)
_computing_cell_refinement       'Bruker APEX SERVER'
_computing_data_collection       'Bruker APEX SERVER'
_computing_data_reduction        'Bruker APEX SERVER'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Prospector'
_diffrn_measurement_method       'phi and omega scans;1 degree slicing'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.1024
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9104
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        68.12
_diffrn_reflns_theta_max         68.12
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    5.588
_exptl_absorpt_correction_T_max  0.2850
_exptl_absorpt_correction_T_min  0.1666
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2354
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.823
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.207
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4355
_refine_ls_number_restraints     202
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1539
_refine_ls_R_factor_gt           0.1434
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1717P)^2^+194.7443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3702
_refine_ls_wR_factor_ref         0.3776
_reflns_number_gt                3738
_reflns_number_total             4355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46326e.txt
_cod_data_source_block           test
_cod_database_code               7110147