Crystal structures of 1,4-di(1-imidazolyl)butane dihydrochloride, (C~10~H~16~N~4~)Cl~2~, and 1,4-di(1-imidazolyl)butane dihydrate, C~10~H~14~N~4~ · 2H~2~O
M. Królikowska; J. Garbarczyk; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 103–104; doi:

data_8101675
_publ_section_title
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Crystal structures of 1,4-di(1-imidazolyl)butane dihydrochloride, 
(C~10~H~16~N~4~)Cl~2~, and 1,4-di(1-imidazolyl)butane dihydrate, 
C~10~H~14~N~4~ &#x00B7; 2H~2~O
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_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              103
_journal_page_last               104
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C10H14N4 &#x00B7; 2H2O'
_chemical_formula_sum            'C10 H18 N4 O2'
_chemical_formula_weight         226.28
_chemical_name_systematic        ' 1,4-di(1-imidazolylbutan) dihydrate '
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.775(3)
_cell_length_b                   5.2220(10)
_cell_length_c                   15.604(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1203.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.800
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_device_type  KM-4
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  -2.0820
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1254
_diffrn_reflns_theta_full        80.68
_diffrn_reflns_theta_max         80.68
_diffrn_reflns_theta_min         5.67
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.735
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.068(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1540
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1523P)^2^+0.9934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2224
_refine_ls_wR_factor_ref         0.3112
_reflns_number_gt                594
_reflns_number_total             1253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1312.cff
_cod_data_source_block           DIB
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1523P)^2^+0.9934P] 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^)+(0.1523P)^2^+0.9934P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               8101675