Sodium ion complexes with ethylenediaminetetraacetic acid
Font-Bardia, M.; Solans, X.; Font-Altaba, M.; Acta Crystallographica Section C 49 (1993) 1452–1456; doi:10.1107/S0108270193001350

data_2001433
_publ_section_title
;
 Sodium ion complexes with ethylenediaminetetraacetic acid
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1452
_journal_page_last               1456
_journal_paper_doi               10.1107/S0108270193001350
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C10 H18 N2 Na2 O10'
_chemical_formula_weight         372
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.945(4)
_cell_length_b                   9.845(3)
_cell_length_c                   8.912(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     1399.0(7)
_diffrn_measurement_device       'Phillips PW1100'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            734
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.03
_refine_diff_density_min         -0.03
_refine_ls_extinction_method     none
_refine_ls_number_parameters     128
_refine_ls_number_reflns         438
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.01|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          438
_reflns_number_total             734
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            al1024.cif
_cod_data_source_block           al1024_structure_1_of_2
_cod_depositor_comments
;

  Completing the symmetry operator list after checking packing and
  brutto formulae with the new symmetry operators.

  Saulius Gra\<zulis
  2014-06-18

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+0.01|F~o~|^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~o~)+0.01|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1399.0(10)
_cod_database_code               2001433