Synthesis and Structural Characterization of Molecular Dy(III) and Er(III) Tetra-Carbonates
George S. Goff; Michael R. Cisneros; Chandra Kluk; Kevin Williamson; Brian Scott; Sean Reilly; Wolfgang Runde; Inorganic Chemistry 49 (2010) 6558–6564; doi:10.1021/ic1004598

data_4316043
_publ_section_title
;
 Synthesis and Structural Characterization of Molecular Dy(III) and
 Er(III) Tetra-Carbonates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6558
_journal_page_last               6564
_journal_paper_doi               10.1021/ic1004598
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C9 H52 Er N15 O23'
_chemical_formula_weight         905.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 94.3980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8160(6)
_cell_length_b                   21.0121(14)
_cell_length_c                   19.6496(14)
_cell_measurement_temperature    293(2)
_cell_volume                     3629.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39384
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    2.411
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1852
_refine_diff_density_max         1.745
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.950
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0218P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                6513
_reflns_number_total             7979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1004598_si_001_2.cif
_cod_data_source_block           apx502
_cod_database_code               4316043