Bis(2-imidazolyl)aminomethane Tris(hydrochloride)
Mendoza-Díaz, G.; Koolhaas, G. J. A. A.; Driessen, W. L.; Reedijk, J.; Acta Crystallographica Section C 51 (1995) 918–920; doi:10.1107/S010827019401320X

data_2003422
_publ_section_title
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 Bis(2-imidazolyl)aminomethane Tris(hydrochloride)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              918
_journal_page_last               920
_journal_paper_doi               10.1107/S010827019401320X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     '[(C7H12N5)(3+)] (Cl(-)3)'
_chemical_formula_sum            'C7 H12 Cl3 N5'
_chemical_formula_weight         272.56
_chemical_name_systematic
;
bis(imidazol-2-yl)aminomethane tris(hydrochloride)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.265(2)
_cell_length_b                   7.557(2)
_cell_length_c                   21.910(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     1202.9(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection
;
CAD-4 Software (Enraf-Nonius, 1989)
;
_computing_data_reduction
;
Xtal3.2 ADDREF SORTRF (Hall, Flack & Stewart, 1992)
;
_computing_molecular_graphics
;
PLATON93 (Spek, 1993) and PLUTON92 (Spek, 1992)
;
_computing_publication_material  'Xtal3.2 BONDLA CIFIO'
_computing_structure_refinement  'Xtal3.2 CRYLSQ'
_computing_structure_solution    Xtal3.2
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2993
_diffrn_reflns_theta_max         34.88
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        13.73
_diffrn_standards_interval_count 116
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.74
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       prism
_exptl_crystal_F_000             559.87
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         .499
_refine_diff_density_min         -.522
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.611
_refine_ls_goodness_of_fit_obs   1.826
_refine_ls_hydrogen_treatment
;
All H atoms refined isotropically
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     184
_refine_ls_number_reflns         1960
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .076
_refine_ls_R_factor_obs          .041
_refine_ls_shift/esd_max         .072
_refine_ls_shift/esd_mean        .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .057
_refine_ls_wR_factor_obs         .052
_reflns_number_observed          1964
_reflns_number_total             2993
_reflns_observed_criterion       I~net~>2\s(I~net~)
_cod_data_source_file            bk1097.cif
_cod_data_source_block           simg
_cod_depositor_comments
;
 Moving the _atom_type_scat_source data item into the _atom_type loop.
 All entries of the loop were assumed to have the same _atom_type_scat_source
 data item value.

 Antanas Vaitkus,
 2017-01-11

 Moving the _atom_type_scat_dispersion_real and
 _atom_type_scat_dispersion_imag data items into the _atom_type
 loop.

 Antanas Vaitkus,
 2017-01-11
;
_cod_database_code               2003422