<i>N</i>-Acetyliminodiacetate Dimethyl Ester
Prayzner, P.; Ojadi, E. C. A.; Golen, J. A.; Williard, P. G.; Acta Crystallographica Section C 52 (1996) 112–113; doi:10.1107/S0108270195010225

data_2004438
_publ_section_title
;
 <i>N</i>-Acetyliminodiacetate Dimethyl Ester
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              112
_journal_page_last               113
_journal_paper_doi               10.1107/S0108270195010225
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C8 H13 N1 O5'
_chemical_formula_sum            'C8 H13 N O5'
_chemical_formula_weight         203.2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 105.95(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.411(2)
_cell_length_b                   14.457(3)
_cell_length_c                   7.853(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      12.0
_cell_volume                     1027.3(4)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2061
_diffrn_reflns_theta_max         23.5
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       wedge
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.51
_refine_ls_hydrogen_treatment
' H atoms were refined as a riding model with fixed isotropic U'
_refine_ls_number_parameters     127
_refine_ls_number_reflns         925
_refine_ls_R_factor_obs          0.0536
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0603
_reflns_number_observed          925
_reflns_number_total             1519
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            sz1021.cif
_cod_data_source_block           sz1021a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0005F^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) +
0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1027.2(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C8 H13 N1 O5'
_cod_database_code               2004438