Polymeric Perturbation to the Magnetic Relaxations of the C2v-Symmetric [Er(Cp)2(OBu)2](-) Anion.
Han, Tian; Ding, You-Song; Leng, Ji-Dong; Zheng, Zhiping; Zheng, Yan-Zhen; Inorganic chemistry 54 (2015) 4588–4590; doi:10.1021/acs.inorgchem.5b00213

data_4342909
_publ_section_title
;
 Polymeric Perturbation to the Magnetic Relaxations of the C2v-Symmetric
 [Er(Cp)2(OBu)2](-) Anion.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4588
_journal_page_last               4590
_journal_paper_doi               10.1021/acs.inorgchem.5b00213
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C47 H81 Er K2 O14'
_chemical_formula_weight         1115.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   9.2076(13)
_cell_length_b                   14.717(2)
_cell_length_c                   43.004(6)
_cell_measurement_temperature    130(2)
_cell_volume                     5827.4(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            34330
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
G. M. Sheldrick, (1996). SADABS. Program for Empirical Absorption Correction. University of Gottingen, Germany.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             2324
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.083
_refine_diff_density_min         -1.821
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5322
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+65.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                5054
_reflns_number_total             5322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00213_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4342909--4342910.cif.'
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4342909