data_2003801
_journal_name_full   'Acta Crystallographica'
_journal_year        1995
_journal_volume     C51
_journal_page_first     1565
_journal_page_last     1568
_publ_section_title
;
Tetrakis(\m-DL-alanine-O:O')octaaquadierbium(III) Hexaperchlorate
;
_chemical_formula_moiety     'C12 H44 Cl6 Er2 N4 O40'
_chemical_formula_sum     'C12 H44 Cl6 Er2 N4 O40'
_chemical_formula_weight     1431.72
_symmetry_cell_setting     triclinic
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_symmetry_space_group_name_H-M     'P -1'
_cell_length_a     11.028(2)
_cell_length_b     11.308(3)
_cell_length_c     10.988(3)
_cell_angle_alpha     117.10(2)
_cell_angle_beta     114.48(2)
_cell_angle_gamma     77.16(2)
_cell_volume     1109.3(5)
_cell_formula_units_Z     1
_exptl_crystal_density_diffrn     2.14
_exptl_crystal_density_meas     ?
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_cell_measurement_reflns_used     20
_cell_measurement_theta_min     2.8
_cell_measurement_theta_max     13.2
_exptl_absorpt_coefficient_mu     4.37
_cell_measurement_temperature     294
_exptl_crystal_description     'columnar'
_exptl_crystal_size_max     0.42
_exptl_crystal_size_mid     0.36
_exptl_crystal_size_min     0.28
_exptl_crystal_size_rad     ?
_exptl_crystal_colour     'light pink'
_chemical_compound_source     ?
_diffrn_measurement_device     'Nicolet R3m/E'
_diffrn_measurement_method     '\w scans'
_exptl_absorpt_correction_type     'empirical'
_exptl_absorpt_correction_T_min     0.71
_exptl_absorpt_correction_T_max     0.94
_diffrn_reflns_number     5100
_reflns_number_total     4843
_reflns_number_observed     4146
_reflns_observed_criterion     >3\s(I)
_diffrn_reflns_av_R_equivalents     0.014
_diffrn_reflns_theta_max     27.0
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     2
_diffrn_standards_interval_count     98
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     <1.4
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_obs     0.030
_refine_ls_wR_factor_obs     0.033
_refine_ls_goodness_of_fit_obs     1.39
_refine_ls_number_reflns     4146
_refine_ls_number_parameters     345
_refine_ls_hydrogen_treatment     'H atoms not located'
_refine_ls_weighting_scheme     '1'
_refine_ls_shift/esd_max     0.01
_refine_diff_density_max     0.54
_refine_diff_density_min     -0.67
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_atom_type_scat_source     'IntTabIV'
loop_
    _atom_site_label
    _atom_site_occupancy
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Er 1.0 .49962(2) .60100(2) .22290(2) .0341(1)
    O(1) 1.0 .6552(4) .4272(4) .1940(5) .057(2)
    O(2) 1.0 .6293(5) .3347(5) -.0402(5) .075(3)
    N(1) 1.0 .8458(5) .2649(5) .2706(6) .060(3)
    C(1) 1.0 .6810(5) .3416(5) .0860(6) .047(3)
    C(2) 1.0 .7857(6) .2349(6) .1106(7) .066(3)
    C(3) 0.76 .749(2) .103(1) .016(1) .128(9)
    C(3') 0.24 .865(4) .189(5) .025(5) .13(2)
    O(3) 1.0 .3703(4) .4229(4) .0547(5) .066(2)
    O(4) 1.0 .3475(4) .3263(4) -.1802(4) .054(2)
    N(2) 1.0 .1524(5) .1797(5) -.2659(6) .065(3)
    C(4) 1.0 .3188(5) .3448(5) -.0749(6) .045(3)
    C(5) 1.0 .2097(8) .2632(8) -.1057(7) .079(4)
    C(6) 0.65 .222(2) .211(2) -.009(2) .12(1)
    C(6') 0.35 .134(2) .309(3) -.016(3) .102(8)
    O(W1) 1.0 .4865(5) .4748(4) .3503(5) .070(3)
    O(W2) 1.0 .6703(4) .6715(4) .4575(4) .068(2)
    O(W3) 1.0 .4875(4) .8406(4) .3425(4) .059(2)
    O(W4) 1.0 .3054(5) .6711(5) .2809(6) .076(3)
    C1(1) 1.0 .1248(2) .0178(2) .3320(2) .075(1)
    O(5) 0.78 .1139(9) -.1192(7) .238(1) .139(6)
    O(6) 0.78 .2510(8) .037(1) .441(1) .152(7)
    O(7) 0.78 .103(1) .092(1) .249(1) .147(9)
    O(8) 0.78 .0202(8) .0567(8) .385(1) .110(6)
    O(5') 0.22 .104(3) .151(2) .445(3) .108(9)
    O(6') 0.22 .014(2) -.006(4) .214(3) .14(1)
    O(7') 0.22 .121(4) -.063(4) .406(4) .18(2)
    O(8') 0.22 .249(3) .021(3) .336(3) .100(8)
    C1(2) 1.0 .5724(2) .1141(2) .2840(2) .081(1)
    O(9) 0.60 .545(1) .189(1) .209(2) .14(1)
    O(10) 0.60 .541(2) .158(2) .406(1) .19(1)
    O(11) 0.60 .720(1) .096(1) .327(2) .16(1)
    O(12) 0.60 .533(2) -.017(1) .202(2) .16(1)
    O(9') 0.40 .469(2) .174(2) .184(2) .128(6)
    O(10') 0.40 .480(2) .118(2) .348(3) .172(9)
    O(11') 0.40 .652(2) .224(2) .385(3) .160(8)
    O(12') 0.40 .606(3) -.003(2) .195(3) .20(1)
    C1(3) 1.0 .9252(2) .4767(2) .6670(2) .080(1)
    O(13) 0.55 .796(1) .449(1) .560(1) .121(8)
    O(14) 0.55 .919(1) .461(2) .788(2) .16(1)
    O(15) 0.55 1.022(1) .393(2) .608(2) .18(1)
    O(16) 0.55 .952(2) .607(1) .718(2) .20(1)
    O(13') 0.45 .800(2) .522(2) .668(3) .195(9)
    O(14') 0.45 1.025(2) .523(2) .794(2) .158(7)
    O(15') 0.45 .932(2) .342(2) .606(2) .128(5)
    O(16') 0.45 .931(2) .535(2) .575(2) .154(7)