The Chelating Agent <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''',<i>N</i>'''-Triethylenetetraminehexacetic Acid (TTHA)
Finnen, Daniel C.; Pinkerton, A. Alan; Acta Crystallographica Section C 53 (1997) 1455–1457; doi:10.1107/S0108270197005969

data_2006583
_publ_section_title
;The Chelating Agent
 <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''',<i>N</i>'''-Triethylenetetraminehexacetic
 Acid (TTHA)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1455
_journal_page_last               1457
_journal_paper_doi               10.1107/S0108270197005969
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C18 H30 N4 O12'
_chemical_formula_weight         494.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           Int_Tab_IV
_cell_angle_alpha                71.34(2)
_cell_angle_beta                 74.77(2)
_cell_angle_gamma                79.26(2)
_cell_formula_units_Z            2
_cell_length_a                   8.528(2)
_cell_length_b                   11.565(2)
_cell_length_c                   11.993(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     1074.5(4)
_computing_cell_refinement       'CAD4 Operations Manual'
_computing_data_collection       'CAD4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS in MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIF VAX in MolEN'
_computing_structure_refinement  'LSFM in MolEN'
_computing_structure_solution    'direct methods (MULTAN80; Main et al., 1980)'
_diffrn_ambient_temperature      173
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4480
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0.48
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_correction_T_min  0.9788
_exptl_absorpt_correction_type   \y_scans_(North,_Phillips_&_Mathews,_1968)
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.53
_exptl_crystal_description       Plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.17
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.390
_refine_ls_hydrogen_treatment    H_atoms_refined_U=1.3_x_U_bonding_atom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         2683
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.105
_refine_ls_R_factor_obs          .043
_refine_ls_shift/esd_max         0.019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0009Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .049
_reflns_number_observed          2683
_reflns_number_total             4182
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            fr1042.cif
_cod_data_source_block           ttha
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) +
0.0009Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0009Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1074.5(5)
_cod_original_sg_symbol_H-M      'P -1                            '
_cod_database_code               2006583