#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003812.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003812
loop_
_publ_author_name
'Nakamura, K.'
'Kurisaki, T.'
'Wakita, H.'
'Yamaguchi, T.'
_publ_section_title
;
 Sodium Triaqua(ethylenediaminetetraacetato)lanthanate(III)
 Pentahydrate and the Isomorphous Neodymium(III) and Europium(III)
 Salts
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1559
_journal_page_last               1563
_journal_volume                  51
_journal_year                    1995
_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
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   19.656(3)
_cell_length_b                   35.939(2)
_cell_length_c                   12.149(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      22.93
_cell_measurement_theta_min      20.56
_cell_volume                     8582(2)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  'not calculated'
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2699
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        1.32
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.081
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_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'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.93
_refine_ls_hydrogen_treatment    'H atoms were not located'
_refine_ls_number_parameters     270
_refine_ls_number_reflns         2388
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 1/[\s^2^(F) + 0.0001F^2^]'
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          2388
_reflns_number_total             2440
_reflns_observed_criterion       I>3\s(I)
_[local]_cod_data_source_file    mu1164.cif
_[local]_cod_data_source_block   mu1164a
_cod_original_cell_volume        8582.0(10)
_cod_database_code               2003812
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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
La 0.58397(2) 0.346292(9) 0.5
Na 0.6375(2) 0.36860(10) 0.1886(3)
O(1) 0.5197(2) 0.33450(10) 0.6758(4)
O(2) 0.5143(3) 0.3274(2) 0.8590(4)
O(3) 0.7088(2) 0.33060(10) 0.4756(4)
O(4) 0.8132(3) 0.3245(2) 0.5411(5)
O(5) 0.4697(2) 0.32940(10) 0.4328(4)
O(6) 0.4052(3) 0.2860(2) 0.3517(6)
O(7) 0.5983(3) 0.31680(10) 0.3192(4)
O(8) 0.6063(4) 0.2676(2) 0.2090(5)
OW(1) 0.5008(2) 0.40390(10) 0.5175(4)
OW(2) 0.6382(3) 0.3929(2) 0.6346(5)
OW(3) 0.6371(3) 0.39690(10) 0.3810(4)
OW(4) 0.5164(5) 0.3868(3) 0.1960(10)
OW(5) 0.6164(6) 0.3219(2) 0.0542(7)
OW(6) 0.8947(5) 0.3485(2) 0.7200(10)
OW(7) 0.6864(3) 0.2102(2) 0.1492(5)
OW(8) 0.7295(7) 0.2150(3) -0.0640(10)
N(1) 0.6506(3) 0.3068(2) 0.6659(5)
N(2) 0.5588(3) 0.27120(10) 0.4962(6)
C(1) 0.5445(3) 0.3258(2) 0.7689(6)
C(2) 0.6195(3) 0.3133(2) 0.7749(6)
C(3) 0.7509(3) 0.3252(2) 0.5541(6)
C(4) 0.7232(3) 0.3193(2) 0.6680(6)
C(5) 0.4510(4) 0.2956(2) 0.4153(6)
C(6) 0.4841(4) 0.2652(2) 0.4802(7)
C(7) 0.6004(4) 0.2822(2) 0.3013(6)
C(8) 0.5973(5) 0.2557(2) 0.4013(7)
C(9) 0.6497(4) 0.2661(2) 0.6360(7)
C(10) 0.5807(4) 0.2531(3) 0.6002(7)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(1) La O(3) . . 123.2(2) yes
O(1) La O(5) . . 77.4(2) yes
O(1) La O(7) . . 138.0(2) yes
O(1) La OW(1) . . 75.8(2) yes
O(1) La OW(2) . . 77.2(2) yes
O(1) La OW(3) . . 143.9(2) yes
O(1) La N(1) . . 62.4(2) yes
O(1) La N(2) . . 76.0(2) yes
O(3) La O(5) . . 142.0(2) yes
O(3) La O(7) . . 71.9(2) yes
O(3) La OW(1) . . 141.4(2) yes
O(3) La OW(2) . . 79.5(2) yes
O(3) La OW(3) . . 72.3(2) yes
O(3) La N(1) . . 61.10(10) yes
O(3) La N(2) . . 87.4(2) yes
O(5) La O(7) . . 72.6(2) yes
O(5) La OW(1) . . 69.9(2) yes
O(5) La OW(2) . . 138.5(2) yes
O(5) La OW(3) . . 111.2(2) yes
O(5) La N(1) . . 122.7(2) yes
O(5) La N(2) . . 65.7(2) yes
O(7) La OW(1) . . 118.7(2) yes
O(7) La OW(2) . . 143.4(2) yes
O(7) La OW(3) . . 75.8(2) yes
O(7) La N(1) . . 111.9(2) yes
O(7) La N(2) . . 65.2(2) yes
OW(1) La OW(2) . . 72.3(2) yes
OW(1) La OW(3) . . 74.9(2) yes
OW(1) La N(1) . . 129.0(2) yes
OW(1) La N(2) . . 131.30(10) yes
OW(2) La OW(3) . . 74.1(2) yes
OW(2) La N(1) . . 71.2(2) yes
OW(2) La N(2) . . 136.5(2) yes
OW(3) La N(1) . . 125.5(2) yes
OW(3) La N(2) . . 140.1(2) yes
N(1) La N(2) . . 66.2(2) yes
O(1) C(1) O(2) . . 126.0(6) no
O(2) C(1) C(2) . . 115.3(6) no
C(1) C(2) N(1) . . 113.6(5) no
C(2) N(1) C(4) . . 109.5(6) no
N(1) C(4) C(3) . . 111.9(6) no
N(2) C(8) C(7) . . 113.4(7) no
C(8) C(7) O(7) . . 118.1(7) no
O(7) C(7) O(8) . . 125.1(7) no
O(8) C(7) C(8) . . 116.8(7) no
C(8) N(2) C(6) . . 110.1(7) no
C(4) C(3) O(4) . . 118.3(6) no
O(4) C(3) O(3) . . 123.4(7) no
O(3) C(3) C(4) . . 118.2(6) no
C(4) N(1) C(9) . . 107.8(5) no
N(1) C(9) C(10) . . 112.6(6) no
C(9) C(10) N(2) . . 111.8(6) no
C(10) N(2) C(8) . . 110.3(5) no
N(2) C(6) C(5) . . 113.0(6) no
C(6) C(5) O(5) . . 118.5(7) no
O(5) C(5) O(6) . . 125.0(8) no
O(6) C(5) C(6) . . 116.4(8) no
C(6) N(2) C(10) . . 109.3(6) no
C(9) N(1) C(2) . . 111.4(6) no
C(2) C(1) O(1) . . 118.7(6) no
O(5) Na O(7) 7_554 . 139.8(2) yes
O(5) Na OW(1) 7_554 7_554 71.4(2) yes
O(5) Na OW(3) 7_554 . 74.1(2) yes
O(5) Na OW(4) 7_554 . 115.5(3) yes
O(5) Na OW(5) 7_554 . 129.0(3) yes
O(7) Na OW(1) . 7_554 78.5(2) yes
O(7) Na OW(3) . . 73.8(2) yes
O(7) Na OW(4) . . 83.1(3) yes
O(7) Na OW(5) . . 81.9(3) yes
OW(1) Na OW(3) 7_554 . 77.6(2) yes
OW(1) Na OW(4) 7_554 . 155.6(4) yes
OW(1) Na OW(5) 7_554 . 100.7(3) yes
OW(3) Na OW(4) . . 81.9(4) yes
OW(3) Na OW(5) . . 155.6(3) yes
OW(4) Na OW(5) . . 92.5(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
La O(1) . 2.518(5) yes
La O(3) . 2.534(4) yes
La O(5) . 2.467(5) yes
La O(7) . 2.455(5) yes
La OW(1) . 2.646(4) yes
La OW(2) . 2.572(5) yes
La OW(3) . 2.548(5) yes
La N(1) . 2.792(6) yes
La N(2) . 2.743(5) yes
O(1) C(1) . 1.271(9) no
O(2) C(1) . 1.246(8) no
O(3) C(3) . 1.278(8) no
O(4) C(3) . 1.234(8) no
O(5) C(5) . 1.287(9) no
O(6) C(5) . 1.234(9) no
O(7) C(7) . 1.261(9) no
O(8) C(7) . 1.244(9) no
N(1) C(2) . 1.476(9) no
N(1) C(4) . 1.497(8) no
N(1) C(9) . 1.506(9) no
N(2) C(6) . 1.498(9) no
N(2) C(8) . 1.490(10) no
N(2) C(10) . 1.490(10) no
C(1) C(2) . 1.543(9) no
C(3) C(4) . 1.500(10) no
C(5) C(6) . 1.490(10) no
C(7) C(8) . 1.550(10) no
C(9) C(10) . 1.500(10) no
Na O(5) 7_554 2.472(6) yes
Na O(7) . 2.566(6) yes
Na OW(1) 7_554 2.555(6) yes
Na OW(3) . 2.550(6) yes
Na OW(4) . 2.470(10) yes
Na OW(5) . 2.378(9) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(1) OW(3) 2.745(7) 15_455 yes
O(2) OW(2) 2.717(8) 15_455 yes
O(3) OW(1) 2.718(7) 7_554 yes
O(4) OW(2) 2.676(8) 7_554 yes
O(4) OW(6) 2.830(10) . yes
O(6) OW(6) 2.760(10) 9_454 yes
O(6) OW(8) 2.84(2) 6_655 yes
O(8) OW(5) 2.720(10) . yes
O(8) OW(7) 2.695(9) . yes
OW(1) OW(7) 2.772(7) 4_655 yes
OW(3) OW(7) 2.703(8) 4_655 yes
OW(4) OW(6) 2.780(10) 9_454 yes
OW(4) OW(8) 2.81(2) 4_655 yes
OW(7) OW(8) 2.730(10) . yes
OW(8) OW(8) 2.64(2) 14_655 yes