Coupling Strategies to Enhance Single-Molecule Magnet Properties of Erbium-Cyclooctatetraenyl Complexes.
Le Roy, Jennifer J.; Ungur, Liviu; Korobkov, Ilia; Chibotaru, Liviu F.; Murugesu, Muralee; Journal of the American Chemical Society 136 (2014) 8003–; doi:10.1021/ja5022552

data_4121864
_publ_section_title
;
 Coupling Strategies to Enhance Single-Molecule Magnet Properties of
 Erbium-Cyclooctatetraenyl Complexes.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8003
_journal_paper_doi               10.1021/ja5022552
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C48 H64 Gd2 K2 O4'
_chemical_formula_weight         1097.69
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                107.0633(13)
_cell_angle_beta                 98.5557(14)
_cell_angle_gamma                112.1212(13)
_cell_formula_units_Z            2
_cell_length_a                   12.5506(3)
_cell_length_b                   12.9933(3)
_cell_length_c                   16.7384(4)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      2.43
_cell_volume                     2311.45(10)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13089
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.574
_diffrn_reflns_theta_min         1.806
_exptl_absorpt_coefficient_mu    3.065
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.275
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         13089
_refine_ls_number_restraints     300
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0429P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9370
_reflns_number_total             13089
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mm274.cif
_cod_data_source_block           mm272_5
_cod_depositor_comments
;Adding full bibliography for 4121864--4121866.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4121864
_shelx_estimated_absorpt_t_min   0.624
_shelx_estimated_absorpt_t_max   0.710
_shelxl_version_number           2013-3
_shelx_res_checksum              32685
_shelx_hkl_checksum              83910