Tuning the Coordination Geometries and Magnetic Dynamics of [Ln(hfac)4](-) through Alkali Metal Counterions.
Zeng, Dai; Ren, Min; Bao, Song-Song; Zheng, Li-Min; Inorganic chemistry 53 (2014) 795–801; doi:10.1021/ic402111v

data_4337111
_publ_section_title
;
 Tuning the Coordination Geometries and Magnetic Dynamics of
 [Ln(hfac)4](-) through Alkali Metal Counterions.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              795
_journal_page_last               801
_journal_paper_doi               10.1021/ic402111v
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C20 H4 Cs Er F24 O8'
_chemical_formula_sum            'C20 H4 Cs Er F24 O8'
_chemical_formula_weight         1128.40
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5217(13)
_cell_length_b                   21.116(3)
_cell_length_c                   17.248(3)
_cell_measurement_reflns_used    7881
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.316
_cell_measurement_theta_min      2.261
_cell_volume                     3103.7(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
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_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33543
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         1.929
_exptl_absorpt_coefficient_mu    4.048
_exptl_absorpt_correction_T_max  0.452
_exptl_absorpt_correction_T_min  0.390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3037
_refine_ls_number_restraints     252
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0880P)^2^+9.4891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1295
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2671
_reflns_number_total             3037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic402111v_si_004.cif
_cod_data_source_block           4
_cod_database_code               4337111
_shelx_estimated_absorpt_t_min   0.294
_shelx_estimated_absorpt_t_max   0.498
_shelxl_version_number           2013-4
_shelx_res_checksum              77273
_shelx_hkl_checksum              94662