Nitrilotriacetic acid, C~6~H~9~NO~6~
Skrzypczak-Jankun, E.; Smith, Douglas A.; Maluszynska, H.; Acta Crystallographica Section C 50 (1994) 1097–1099; doi:10.1107/S010827019400017X

data_2009839
_publ_section_title
;
 Nitrilotriacetic acid, C~6~H~9~NO~6~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1097
_journal_page_last               1099
_journal_paper_doi               10.1107/S010827019400017X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     'N (C H2 C O O H)3'
_chemical_formula_sum            'C6 H9 N O6'
_chemical_formula_weight         191.14
_chemical_name_systematic        'nitrilotriacetic acid'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_type_scat_source           International_Tables_for_Xray_Crystallography
_cell_angle_alpha                90.00
_cell_angle_beta                 127.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4.00
_cell_length_a                   7.961(2)
_cell_length_b                   18.560(3)
_cell_length_c                   6.5010(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      19
_cell_measurement_theta_min      8
_cell_volume                     762.4(4)
_computing_cell_refinement       'CAD4 (Enraf-Nonius, 1977)'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN (Fair, 1990); SHELX76 (Sheldrick, 1976)'
_computing_molecular_graphics
'SHELXTL-Plus (Sheldrick, 1987); ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIF IN MolEN (Fair, 1990)'
_computing_structure_refinement  SHELX76
_computing_structure_solution    SHELX76
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2646
_diffrn_reflns_theta_max         31.97
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.67
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.88
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1311
_refine_ls_R_factor_obs          0.0256
_refine_ls_shift/esd_max         0.008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0001F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0330
_reflns_number_observed          1311
_reflns_number_total             1324
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            bk1008.cif
_cod_data_source_block           a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-17

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) + 0.0001F~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~) +
0.0001F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        762.4(7)
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C6 H9 N1 O6'
_cod_database_code               2009839