3,3-Bis(2-imidazolyl)propionic Acid Hemihydrate
Gimeno, B.; Sancho, A.; Soto, L.; Legros, J.-P.; Acta Crystallographica Section C 52 (1996) 1226–1228; doi:10.1107/S0108270195016222

data_2004922
_publ_section_title
;
 3,3-Bis(2-imidazolyl)propionic Acid Hemihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1226
_journal_page_last               1228
_journal_paper_doi               10.1107/S0108270195016222
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '2C9 H10 N4 O2 , H2 O'
_chemical_formula_moiety         ' 2 C9 H10 N4 O2 , H2 O '
_chemical_formula_sum            'C9 H11 N4 O2.5'
_chemical_formula_weight         215.21
_chemical_melting_point          513
_chemical_name_systematic
;
3,3-bis(2-imidazolyl)propionic acid hemihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           International_Tables_Vol_IV_Table_2.2B
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 94.64(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.484(2)
_cell_length_b                   7.812(2)
_cell_length_c                   26.171(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.3
_cell_measurement_theta_min      5.3
_cell_volume                     1932.6(7)
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'CRYSTALS (Watkin, Carruthers & Betteridge, 1988)'
_computing_molecular_graphics    CRYSTALS
_computing_publication_material  CRYSTALS
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       '  Enraf-Nonius CAD4 '
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X_ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            1881
_diffrn_reflns_theta_max         20
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_description       needle
_exptl_crystal_F_000             904.19
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.44
_refine_ls_hydrogen_treatment
; H atoms:
 geometric after each cycle
 all hydrogen atoms given fixed Uiso = 0.07 \%A^2^
 hydrogen atoms of water molecule refined with O-H bond
 length and H-O-H angle constrained to 0.9 \%A and
 100\% respectively
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         1058
_refine_ls_restrained_S_obs      2.44
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         .0027
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.00008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          1058
_reflns_number_total             1881
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            pa1214.cif
_cod_data_source_block           Hbip2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F)+0.00008F^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)+0.00008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C18 H22 N8 O5 '
_cod_database_code               2004922