Sodium Triaqua(ethylenediaminetetraacetato)lanthanate(III) Pentahydrate and the Isomorphous Neodymium(III) and Europium(III) Salts
Nakamura, K.; Kurisaki, T.; Wakita, H.; Yamaguchi, T.; Acta Crystallographica Section C 51 (1995) 1559–1563; doi:10.1107/S0108270195001843

data_2003812
_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_paper_doi               10.1107/S0108270195001843
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_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_details     'w = 1/[\s^2^(F) + 0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          2388
_reflns_number_total             2440
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1164.cif
_cod_data_source_block           mu1164a
_cod_depositor_comments
;

  Adding _atom_site_type_symbol to prevent confusion between Ow and O
  atom types. Adding two attached hydrogens to 'OW(?)' atoms.

  Andrius Merkys
  2013-11-05

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0001F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8582.0(10)
_cod_database_code               2003812