Structure of <i>N</i>-(2-hydroxyethyl)ethylenediaminetriacetic acid
Kettmann, V.; Lokaj, J.; Ducamp-Sanguesa, C.; Figlarz, M.; Touboul, M.; Acta Crystallographica Section C 49 (1993) 1182–1184; doi:10.1107/S010827019201309X

data_2001630
_publ_section_title
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 Structure of <i>N</i>-(2-hydroxyethyl)ethylenediaminetriacetic acid
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1182
_journal_page_last               1184
_journal_paper_doi               10.1107/S010827019201309X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C10 H18 N2 O7'
_chemical_formula_weight         278.3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 105.20(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.076(5)
_cell_length_b                   8.218(7)
_cell_length_c                   10.353(8)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      6
_cell_volume                     581.0(8)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1466
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      1.580(10)
_exptl_crystal_density_method    'flotation in bromoform-cyclohexane'
_exptl_crystal_description       prisms
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.86
_refine_ls_number_parameters     228
_refine_ls_number_reflns         1218
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1 if |F~o~| < 10, w = 10/|F~o~| if |F~o~| >= 10'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          1218
_reflns_number_total             1351
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1016.cif
_cod_data_source_block           ka1016_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1 if |F~o~| < 10, w =
10/|F~o~| if |F~o~| >= 10' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1 if |F~o~| < 10, w = 10/|F~o~| if |F~o~| >= 10'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        581(2)
_cod_database_code               2001630