<i>N</i>-Methylnitrilotriacetamide, C~7~H~14~N~4~O~3~
Skrzypczak-Jankun, Ewa; Smith, Douglas A.; Acta Crystallographica Section C 50 (1994) 91–93; doi:10.1107/S0108270193010844

data_2009387
_publ_section_title
;
 <i>N</i>-Methylnitrilotriacetamide, C~7~H~14~N~4~O~3~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              91
_journal_page_last               93
_journal_paper_doi               10.1107/S0108270193010844
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     '(H2 N CO CH2 )2 N CH2 CO NHCH3'
_chemical_formula_sum            'C7 H14 N4 O3'
_chemical_formula_weight         202.21
_chemical_name_systematic        ' N-methylnitrilotriacetamide'
_space_group_IT_number           61
_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                90.000(10)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            8.00
_cell_length_a                   8.107(2)
_cell_length_b                   9.757(2)
_cell_length_c                   26.891(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      9
_cell_volume                     2127.1(8)
_computing_cell_refinement       'CAD-4 (Enraf-Nonius, 1977)'
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CIF in MolEN (Fair, 1990)'
_computing_structure_refinement  'LSFM MolEN (Fair, 1990)'
_computing_structure_solution    'direct methods (MULTAN; Main et al., 1980)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2423
_diffrn_reflns_theta_max         25.97
_diffrn_standards_decay_%        -0.61
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9976
_exptl_absorpt_correction_T_min  0.7447
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.2310
_refine_diff_density_min         -0.2934
_refine_ls_extinction_coef       0.46E-06
_refine_ls_extinction_method     'isotropic (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_obs   1.710
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1170
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[(\s(F~o~^2^)+0.0036F~o~^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.073
_reflns_number_observed          1170
_reflns_number_total             2423
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            hh1070.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
4F~o~^2^/[(\s(F~o~^2^)+0.0036F~o~^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[(\s(F~o~^2^)+0.0036F~o~^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2127.0(10)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_database_code               2009387