Imidazole-4-acetic acid monohydrate
Okabe, Nobuo; Hayashi,Tomomi; Acta Crystallographica Section C 55 (1999) 1142–1144; doi:10.1107/S0108270199004023

data_2008677
_publ_section_title
;
 Imidazole-4-acetic acid monohydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1142
_journal_page_last               1144
_journal_paper_doi               10.1107/S0108270199004023
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C5 H6 N2 O2 ,H2 O'
_chemical_formula_sum            'C5 H8 N2 O3'
_chemical_formula_weight         144.13
_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
'International Tables for X-ray Crystallography Vol.IV'
_cell_angle_alpha                90
_cell_angle_beta                 93.52(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   9.968(3)
_cell_length_b                   4.475(2)
_cell_length_c                   14.906(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      27.27
_cell_volume                     663.7(4)
_computing_cell_refinement       ' MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure
 Corporation, 1992)
;
_computing_data_reduction
; TEXSAN
 (Molecular Structure Corporation, 1992)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  ' TEXSAN'
_computing_structure_solution    'SIR88 (Burla et al., 1989)'
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1819
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        -0.73
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.1199
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.21
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     91
_refine_ls_number_reflns         930
_refine_ls_R_factor_gt           0.072
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.112
_reflns_number_gt                930
_reflns_number_total             1725
_reflns_observed_criterion       I>1.00\s(I)
_cod_data_source_file            gd1019.cif
_cod_data_source_block           IAA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 18 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~)' 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~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        663.7(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        C5H8N2O3
_cod_database_code               2008677