#------------------------------------------------------------------------------ #$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100664.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_2100664 loop_ _publ_author_name 'Budzianowski, Armand' 'Olejniczak, Anna' 'Katrusiak, Andrzej' _publ_contact_author_address ;Faculty of Crystal Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Poznan Poland ; _publ_contact_author_email katran@amu.edu.pl _publ_contact_author_fax +48(61)8658008 _publ_contact_author_name 'Andrzej Katrusiak' _publ_contact_author_phone +48(61)8291443 _publ_section_title ; Competing H-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure ; _journal_coeditor_code AV5066 _journal_date_accepted 2006-07-31 _journal_date_recd_electronic 2006-05-22 _journal_issue 6 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 1078 _journal_page_last 1089 _journal_paper_category FA _journal_volume 62 _journal_year 2006 _chemical_formula_moiety 'C2 H8 N2' _chemical_formula_sum 'C2 H8 N2' _chemical_formula_weight 60.10 _chemical_melting_point 284.29 _chemical_name_common ethylenediamine _chemical_name_systematic ; 1,2-diaminoethane phase I alpha ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _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 115.07(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 5.0650(10) _cell_length_b 7.1810(10) _cell_length_c 5.5080(10) _cell_measurement_reflns_used 457 _cell_measurement_temperature 224(2) _cell_measurement_theta_max 29.06 _cell_measurement_theta_min 4.44 _cell_volume 181.46(7) _computing_cell_refinement 'CrysAlis (Oxford Diffraction, 2002)' _computing_data_collection 'CrysAlis (Oxford Diffraction, 2002)' _computing_data_reduction 'CrysAlis (Oxford Diffraction, 2002)' _computing_molecular_graphics ;X-Seed (Barbour, 2001) and POV-Ray (Persistence of Vision, 2004) ; _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 224(2) _diffrn_measured_fraction_theta_full 0.950 _diffrn_measured_fraction_theta_max 0.950 _diffrn_measurement_device_type 'Kuma KM4CCD \k geometry' _diffrn_measurement_method \w _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 0.0613 _diffrn_reflns_av_sigmaI/netI 0.0546 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 1070 _diffrn_reflns_theta_full 29.06 _diffrn_reflns_theta_max 29.06 _diffrn_reflns_theta_min 4.44 _exptl_absorpt_coefficient_mu 0.074 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.100 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 68 _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.310 _refine_diff_density_min -0.161 _refine_ls_extinction_coef 0.33(14) _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 1.111 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 25 _refine_ls_number_reflns 457 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.111 _refine_ls_R_factor_all 0.0575 _refine_ls_R_factor_gt 0.0451 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0726P)^2^+0.0014P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1232 _refine_ls_wR_factor_ref 0.1324 _reflns_number_gt 369 _reflns_number_total 457 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file av5066.cif _[local]_cod_cif_authors_sg_H-M 'P 2(1)/c' _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 ; _cod_database_code 2100664 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _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 N N1 0.8524(2) 0.36693(15) 0.21202(19) 0.0300(4) Uani d G 1 H H1 0.9814 0.4725 0.2722 0.036 Uiso d G 1 H H2 0.8806 0.3101 0.0775 0.036 Uiso d G 1 C C1 0.5496(2) 0.43086(17) 0.1161(2) 0.0257(4) Uani d . 1 H H4 0.5252 0.4882 0.2647 0.038(4) Uiso calc R 1 H H3 0.4225 0.3230 0.0606 0.033(4) Uiso calc R 1 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 0.0290(7) 0.0326(7) 0.0281(6) 0.0037(4) 0.0117(5) 0.0029(4) C1 0.0283(7) 0.0252(7) 0.0259(6) -0.0004(4) 0.0137(5) 0.0025(4) 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_1 _geom_angle_site_symmetry_3 _geom_angle C1 N1 H1 . . 109.3 C1 N1 H2 . . 110.4 H1 N1 H2 . . 108.4 N1 C1 C1 . 3_665 115.33(12) N1 C1 H4 . . 108.4 C1 C1 H4 3_665 . 108.4 N1 C1 H3 . . 108.4 C1 C1 H3 3_665 . 108.4 H4 C1 H3 . . 107.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance N1 C1 . 1.4682(15) N1 H1 . 0.9634 N1 H2 . 0.9084 C1 C1 3_665 1.526(2) C1 H4 . 0.9700 C1 H3 . 0.9700