Disodium Aqua[2,5,8-tris(carboxymethyl)-12-phenyl-2,5,8-triaza-11-oxa-1,9-dodecanedicarboxylato(5–)]europate Sesquihydrate
Dapporto, P.; Fedeli, F.; Paoli, P.; Uggeri, F.; Acta Crystallographica Section C 52 (1996) 1438–1441; doi:10.1107/S0108270196000972

data_2005041
_publ_section_title
;Disodium
 Aqua[2,5,8-tris(carboxymethyl)-12-phenyl-2,5,8-triaza-11-oxa-1,9-dodecanedicarboxylato(5--)]europate
 Sesquihydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1438
_journal_page_last               1441
_journal_paper_doi               10.1107/S0108270196000972
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Na2 [Eu (C22 H26 N3 O11)(H2 O1)], 1.5H2 O1'
_chemical_formula_moiety         'C22 H28 Eu N3 O12 2-, (Na 1+)2, 1.5(H2 O1)'
_chemical_formula_structural     '(Eu (H2 O) (C22 H26 N3 O11)) Na2 (H2 O)1.5'
_chemical_formula_sum            'C22 H31 Eu N3 Na2 O13.5'
_chemical_formula_weight         751.44
_chemical_melting_point_gt       250
_chemical_name_systematic
;
disodium [4-carboxy-4,8,11-tris(carboxymethyl)-1-phenyl-2-oxa-5,8,11-
triazatridecan-13-oato(5^-^)]europate(2^-^)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.46(3)
_cell_angle_beta                 92.34(3)
_cell_angle_gamma                102.22(3)
_cell_formula_units_Z            2
_cell_length_a                   9.099(4)
_cell_length_b                   9.520(3)
_cell_length_c                   16.753(6)
_cell_measurement_radiation      MoK\a
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      13.35
_cell_measurement_theta_min      9.30
_cell_measurement_wavelength     0.71069
_cell_volume                     1379.2(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4822
_diffrn_reflns_reduction_process
'data reduced by using CAD-4 Enraf-Nonius software'
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.378
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   'refdelf (Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             754.0
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.25
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.14
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     269
_refine_ls_number_reflns         2723
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.066
_refine_ls_shift/esd_max         0.564
_refine_ls_shift/esd_mean        0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.148
_reflns_number_observed          2723
_reflns_number_total             4642
_reflns_observed_criterion       refl_observed_if_F_>_4.0_\s(F)
_cod_data_source_file            na1216.cif
_cod_data_source_block           Y
_cod_depositor_comments
;
 Marking atom 'O14' as having the occupancy of 0.5 after consulting the
 original publication.

 Antanas Vaitkus,
 2017-03-27

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '> 250' was changed to
'250' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1379.20(93)
_cod_database_code               2005041