#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003812.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003812
_journal_name_full 'Acta Crystallographica Section C'
_journal_year        1995
_journal_volume 51
_journal_page_first     1559
_journal_page_last     1563
_publ_section_title
;
Sodium Triaqua(ethylenediaminetetraacetato)lanthanate(III) Pentahydrate and
the Isomorphous Neodymium(III) and Europium(III) Salts
;
_chemical_formula_moiety     'C10 H12 La N2 Na O8 , 8H2 O'
_chemical_formula_sum     'C10 H28 La N2 Na O16'
_chemical_formula_weight     594.23
_symmetry_cell_setting     orthorhombic
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,z'
    '1/4+x,1/4-y,1/4+z'
    '1/4-x,1/4+y,1/4+z'
    'x,1/2+y,1/2+z'
    '-x,1/2-y,1/2+z'
    '1/4+x,3/4-y,3/4+z'
    '1/4-x,3/4+y,3/4+z'
    '1/2+x,y,1/2+z'
    '1/2-x,-y,1/2+z'
    '3/4+x,1/4-y,3/4+z'
    '3/4-x,1/4+y,3/4+z'
    '1/2+x,1/2+y,z'
    '1/2-x,1/2-y,z'
    '3/4+x,3/4-y,1/4+z'
    '3/4-x,3/4+y,1/4+z'
_symmetry_space_group_name_H-M     'F d d 2'
_cell_length_a     19.656(3)
_cell_length_b     35.939(2)
_cell_length_c     12.149(2)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     8582(1)
_cell_formula_units_Z     16
_exptl_crystal_density_diffrn     1.839
_exptl_crystal_density_meas     1.830
_exptl_crystal_density_method     'flotation in CHCl~3~/CH~2~BrCH~2~Br'
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     20.56
_cell_measurement_theta_max     22.93
_exptl_absorpt_coefficient_mu     2.081
_cell_measurement_temperature     298
_exptl_crystal_description     'prismatic'
_exptl_crystal_size_max     0.4
_exptl_crystal_size_mid     0.3
_exptl_crystal_size_min     0.3
_exptl_crystal_size_rad     ?
_exptl_crystal_colour     'colorless'
_chemical_compound_source     'see text'
_diffrn_measurement_device     'Rigaku AFC-5R'
_diffrn_measurement_method     '\w/2\q scans'
_exptl_absorpt_correction_type
;\y scans (North, Phillips & Mathews, 1968)
;
_exptl_absorpt_correction_T_min     0.79
_exptl_absorpt_correction_T_max     0.99
_diffrn_reflns_number     2699
_reflns_number_total     2440
_reflns_number_observed     2388
_reflns_observed_criterion     'I>3\s(I)'
_diffrn_reflns_av_R_equivalents     'not calculated'
_diffrn_reflns_theta_max     27.5
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     26
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     47
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     3
_diffrn_standards_interval_count     150
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     1.32
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_obs     0.027
_refine_ls_wR_factor_obs     0.034
_refine_ls_goodness_of_fit_obs     1.93
_refine_ls_number_reflns     2388
_refine_ls_number_parameters     270
_refine_ls_hydrogen_treatment     'H atoms were not located'
_refine_ls_weighting_scheme
;w = 1/[\s^2^(F) + 0.0001F^2^]
;
_refine_ls_shift/esd_max     0.001
_refine_diff_density_max     0.66
_refine_diff_density_min     -0.57
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef     ?
_atom_type_scat_source     'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    La 0.58397(2) 0.346292(9) 0.5 1.44(1)
    Na 0.6375(2) 0.3686(1) 0.1886(3) 3.7(2)
    O(1) 0.5197(2) 0.3345(1) 0.6758(4) 2.1(2)
    O(2) 0.5143(3) 0.3274(2) 0.8590(4) 3.1(2)
    O(3) 0.7088(2) 0.3306(1) 0.4756(4) 2.3(2)
    O(4) 0.8132(3) 0.3245(2) 0.5411(5) 3.9(3)
    O(5) 0.4697(2) 0.3294(1) 0.4328(4) 2.4(2)
    O(6) 0.4052(3) 0.2860(2) 0.3517(6) 5.2(4)
    O(7) 0.5983(3) 0.3168(1) 0.3192(4) 2.3(2)
    O(8) 0.6063(4) 0.2676(2) 0.2090(5) 4.3(3)
    OW(1) 0.5008(2) 0.4039(1) 0.5175(4) 2.2(2)
    OW(2) 0.6382(3) 0.3929(2) 0.6346(5) 2.8(2)
    OW(3) 0.6371(3) 0.3969(1) 0.3810(4) 2.2(2)
    OW(4) 0.5164(5) 0.3868(3) 0.196(1) 10.6(7)
    OW(5) 0.6164(6) 0.3219(2) 0.0542(7) 8.3(5)
    OW(6) 0.8947(5) 0.3485(2) 0.720(1) 8.4(6)
    OW(7) 0.6864(3) 0.2102(2) 0.1492(5) 3.6(3)
    OW(8) 0.7295(7) 0.2150(3) -0.064(1) 12.4(9)
    N(1) 0.6506(3) 0.3068(2) 0.6659(5) 1.8(2)
    N(2) 0.5588(3) 0.2712(1) 0.4962(6) 2.3(2)
    C(1) 0.5445(3) 0.3258(2) 0.7689(6) 2.1(3)
    C(2) 0.6195(3) 0.3133(2) 0.7749(6) 2.6(3)
    C(3) 0.7509(3) 0.3252(2) 0.5541(6) 2.2(3)
    C(4) 0.7232(3) 0.3193(2) 0.6680(6) 2.6(3)
    C(5) 0.4510(4) 0.2956(2) 0.4153(6) 2.9(3)
    C(6) 0.4841(4) 0.2652(2) 0.4802(7) 3.2(4)
    C(7) 0.6004(4) 0.2822(2) 0.3013(6) 2.4(3)
    C(8) 0.5973(5) 0.2557(2) 0.4013(7) 3.2(4)
    C(9) 0.6497(4) 0.2661(2) 0.6360(7) 2.8(3)
    C(10) 0.5807(4) 0.2531(3) 0.6002(7) 2.5(3)
_cod_database_code 2003812