Imidazole-4-acetic Acid‒Picric Acid (1/1) Complex
In, Y.; Nagata, H.; Doi, M.; Ishida, T.; Wakahara, A.; Acta Crystallographica Section C 53 (1997) 367–369; doi:10.1107/S0108270196012899

data_2005993
_publ_section_title
;
 Imidazole-4-acetic Acid--Picric Acid (1/1) Complex
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              367
_journal_page_last               369
_journal_paper_doi               10.1107/S0108270196012899
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C5 H7 N2 O2 + , C6 H2 N3 O7 -'
_chemical_formula_moiety         'C5 H7 N2 O2+,C6 H2 N3 O7-'
_chemical_formula_structural     C5H7N2O2+.C6H2N3O7-
_chemical_formula_sum            'C11 H9 N5 O9'
_chemical_formula_weight         355.23
_chemical_name_systematic        ' imidazole-4-acetic acid picric acid'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 116.431(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.096(3)
_cell_length_b                   15.381(3)
_cell_length_c                   13.373(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      20
_cell_volume                     2780.5(11)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       AFC-5R
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2371
_diffrn_reflns_theta_max         63.04
_diffrn_reflns_theta_min         4.35
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type
'\y scan at \c = simeq 90\% (TEXSAN; Molecular Structure Corporation, 1992)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_meas      1.652(2)
_exptl_crystal_density_method    'flotation CCl~4~--C~6~H~6~ mixture'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.255
_refine_ls_extinction_coef       0.0059(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.986
_refine_ls_goodness_of_fit_obs   1.002
_refine_ls_hydrogen_treatment    'H atoms fixed'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_restrained_S_obs      1.002
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_obs          0.0447
_refine_ls_shift/esd_max         0.043
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0987P)^2^ + 2.6211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1761
_refine_ls_wR_factor_obs         0.1375
_reflns_number_observed          1933
_reflns_number_total             2264
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fr1010.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0987P)^2^ + 2.6211P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0987P)^2^ + 2.6211P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2780.5(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005993