#------------------------------------------------------------------------------ #$Date: 2012-02-03 18:16:24 +0100 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/88/2008869.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_2008869 loop_ _publ_author_name 'Brennan, Conor J.' 'McKee, Vickie' _publ_section_title ; 2,2'-Bi-2-imidazoline ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1492 _journal_page_last 1494 _journal_volume 55 _journal_year 1999 _chemical_formula_sum 'C6 H10 N4' _chemical_formula_weight 138.18 _chemical_name_systematic ; 2,2'-Bi-2-imidazoline ; _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' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 105.659(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 5.1520(5) _cell_length_b 10.4720(11) _cell_length_c 6.3709(7) _cell_measurement_reflns_used >50 _cell_measurement_temperature 163(2) _cell_measurement_theta_max 25 _cell_measurement_theta_min 2 _cell_volume 330.96(6) _computing_cell_refinement SMART _computing_data_collection 'SMART (Siemens, 1995)' _computing_data_reduction 'SAINT (Siemens, 1995)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 1990)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 163(2) _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Bruker SMART CCD area detector' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0535 _diffrn_reflns_av_sigmaI/netI 0.0341 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 2031 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 3.85 _exptl_absorpt_coefficient_mu 0.093 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.387 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'fibrous needle' _exptl_crystal_F_000 148 _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.157 _refine_diff_density_min -0.146 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 49 _refine_ls_number_reflns 578 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.082 _refine_ls_R_factor_all 0.0399 _refine_ls_R_factor_gt 0.0370 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0414P)^2^+0.1340P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.0979 _reflns_number_gt 539 _reflns_number_total 578 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file bm1338.cif _[local]_cod_data_source_block bi _[local]_cod_cif_authors_sg_H-M 'P 21/n' _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 ; _cod_database_code 2008869 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol N1 0.2082(3) 0.57187(12) 0.8197(2) 0.0301(4) Uani d . 1 . . N N2 0.6367(3) 0.58447(13) 0.8017(2) 0.0340(4) Uani d . 1 . . N C1 0.4559(3) 0.54046(13) 0.9017(2) 0.0222(4) Uani d . 1 . . C C3 0.4990(3) 0.66357(15) 0.6186(2) 0.0306(4) Uani d . 1 . . C H3A 0.5217 0.6298 0.4795 0.037 Uiso calc R 1 . . H H3B 0.5637 0.7530 0.6377 0.037 Uiso calc R 1 . . H C2 0.2052(3) 0.65294(16) 0.6283(3) 0.0357(5) Uani d . 1 . . C H2A 0.1315 0.7385 0.6451 0.043 Uiso calc R 1 . . H H2B 0.0923 0.6134 0.4932 0.043 Uiso calc R 1 . . H H2 0.810(5) 0.5691(19) 0.842(3) 0.050 Uiso d . 1 . . H 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 N1 0.0201(7) 0.0382(8) 0.0328(7) 0.0021(5) 0.0086(5) 0.0086(5) N2 0.0190(7) 0.0486(9) 0.0362(8) 0.0044(6) 0.0106(6) 0.0148(6) C1 0.0192(7) 0.0243(7) 0.0245(7) -0.0013(5) 0.0084(5) -0.0043(6) C3 0.0261(8) 0.0364(8) 0.0305(8) 0.0002(6) 0.0097(6) 0.0065(6) C2 0.0255(9) 0.0448(10) 0.0372(9) 0.0033(7) 0.0093(7) 0.0142(7) 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 C1 . 1.2847(19) y N1 C2 . 1.4820(19) y N2 C1 . 1.3436(19) y N2 C3 . 1.450(2) y C1 C1 3_667 1.479(3) y C3 C2 . 1.536(2) y loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' N N 0.0061 0.0033 '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_3 _geom_angle _geom_angle_publ_flag C1 N1 C2 . 105.66(12) y C1 N2 C3 . 109.04(13) y N1 C1 N2 . 117.32(14) y N1 C1 C1 3_667 122.37(15) y N2 C1 C1 3_667 120.31(15) y N2 C3 C2 . 101.51(12) y N1 C2 C3 . 106.44(12) y loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N2 H2 N1 1_655 0.87(2) 2.09(2) 2.919(2) 156.7(18) C2 H2B N1 3_566 0.99 2.91 3.866(2) 162.4 C3 H3B N1 4_675 0.99 2.97 3.684(2) 129.6 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 C2 N1 C1 N2 . -0.33(19) C2 N1 C1 C1 3_667 179.50(16) C3 N2 C1 N1 . 1.5(2) C3 N2 C1 C1 3_667 -178.39(15) C1 N2 C3 C2 . -1.76(17) C1 N1 C2 C3 . -0.84(17) N2 C3 C2 N1 . 1.56(16)