#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005472.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2005472 loop_ _publ_author_name 'B\'elanger, S.' 'Beauchamp, A. L.' _publ_section_title ; 2,2'-Bi(1H-imidazolium) Dichloride ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2588 _journal_page_last 2590 _journal_volume 52 _journal_year 1996 _chemical_formula_analytical 'C6 H6 N4 (2HCl)' _chemical_formula_iupac 'C6 H8 N4 2+ , 2Cl -' _chemical_formula_moiety 'C6 H8 Cl2 N4' _chemical_formula_sum 'C6 H8 Cl2 N4' _chemical_formula_weight 207.06 _chemical_name_systematic ; ? ; _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _audit_creation_method 'SHELXL-93 (Sheldrick,1995)' _cell_angle_alpha 90.00 _cell_angle_beta 97.40(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 9.500(2) _cell_length_b 10.031(3) _cell_length_c 4.910(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.00 _cell_measurement_theta_min 20.00 _cell_volume 464.0(3) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction ; NRC Crystallographic Computer Programs (Ahmed, Hall, Pippy & Huber, 1973) ; _computing_molecular_graphics ; ORTEPII (Johnson, 1976; Gabe, Le Page, Charland, Lee & White, 1989) ; _computing_publication_material 'SHELXL-93 (Sheldrick, 1995)' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1995)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1985)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'Nonius CAD-4' _diffrn_measurement_method '\q/2\q scan b/P/b' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_type 'Copper K\a' _diffrn_radiation_wavelength 1.54056 _diffrn_reflns_av_R_equivalents 0.053 _diffrn_reflns_av_sigmaI/netI 0.0305 _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 5 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_number 1502 _diffrn_reflns_theta_max 69.80 _diffrn_reflns_theta_min 6.44 _diffrn_standards_decay_% 0.7 _diffrn_standards_interval_time 30 _diffrn_standards_number 6 _exptl_absorpt_coefficient_mu 6.05 _exptl_absorpt_correction_T_max 0.61 _exptl_absorpt_correction_T_min 0.24 _exptl_absorpt_correction_type integration _exptl_crystal_colour light_yellow _exptl_crystal_density_diffrn 1.482 _exptl_crystal_density_method none _exptl_crystal_description plate _exptl_crystal_F_000 212 _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.49 _refine_diff_density_min -0.60 _refine_ls_extinction_coef 0.0043(18) _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_goodness_of_fit_all 1.12 _refine_ls_goodness_of_fit_obs 1.146 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 39 _refine_ls_number_reflns 467 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.118 _refine_ls_restrained_S_obs 1.146 _refine_ls_R_factor_all 0.0439 _refine_ls_R_factor_obs 0.043 _refine_ls_shift/esd_max -0.03 _refine_ls_shift/esd_mean 0.005 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0845P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.109 _refine_ls_wR_factor_obs 0.1084 _reflns_number_observed 440 _reflns_number_total 467 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file bk1258.cif _[local]_cod_data_source_block C6H8Cl2N4 _[local]_cod_cif_authors_sg_H-M 'C 2/m' _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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2005472 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cl 0.0461(5) 0.0499(5) 0.0497(5) 0.000 0.0276(3) 0.000 N1 0.0422(9) 0.0364(9) 0.0448(9) -0.0014(6) 0.0225(7) 0.0008(6) C2 0.0368(12) 0.0327(14) 0.0348(12) 0.000 0.0139(9) 0.000 C3 0.0595(13) 0.0323(10) 0.0654(14) -0.0029(8) 0.0265(11) 0.0042(8) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Cl 0.23662(7) 0 0.50616(13) 0.0467(4) Uani d S 1 Cl N1 0.4255(2) -0.1499(2) 0.1468(3) 0.0397(5) Uani d . 1 N H1 0.373(3) -0.124(2) 0.253(5) 0.045(6) Uiso d . 1 H C2 0.5000 -0.0719(2) 0 0.0339(6) Uani d S 1 C C3 0.4536(3) -0.2799(2) 0.0916(5) 0.0508(6) Uani d . 1 C H3 0.415(3) -0.351(4) 0.182(5) 0.068(9) Uiso d . 1 H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 N1 C3 . . 108.9(2) yes C2 N1 H1 . . 125(2) yes C3 N1 H1 . . 126(2) yes N1 C2 N1 2_655 . 107.8(2) yes N1 C2 C2 2_655 5_655 126.10(10) ? N1 C2 C2 . 5_655 126.10(10) yes C3 C3 N1 2_655 . 107.20(10) yes C3 C3 H3 2_655 . 131(2) yes N1 C3 H3 . . 122(2) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1 C2 . 1.328(2) yes N1 C3 . 1.366(3) yes N1 H1 . 0.81(3) yes C2 N1 2_655 1.328(2) ? C2 C2 5_655 1.442(5) yes C3 C3 2_655 1.338(5) yes C3 H3 . 0.94(4) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_4 _geom_torsion C3 N1 C2 N1 2_655 0.01(13) C3 N1 C2 C2 5_655 -179.99(13) C2 N1 C3 C3 2_655 0.0(3) N1 C3 C3 N1 2_655 0.0(4)