#------------------------------------------------------------------------------ #$Date: 2013-08-29 18:37:19 +0300 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/74/2007436.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_2007436 loop_ _publ_author_name 'Barclay, Tosha M.' 'Cordes, A. Wallace' 'Oakley, Richard T.' 'Preuss, Kathryn E.' 'Zhang, Hongzhou' _publ_section_title ; 2,5-Diamino-3,6-dichloropyrazine ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1018 _journal_page_last 1019 _journal_volume 54 _journal_year 1998 _chemical_formula_moiety 'C4 H4 Cl2 N4 ' _chemical_formula_sum 'C4 H4 Cl2 N4' _chemical_formula_weight 179.01 _chemical_name_systematic ; 2,5-diamino-dichloropyrazine ; _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' _cell_angle_alpha 90.0 _cell_angle_beta 101.162(8) _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 3.7582(4) _cell_length_b 14.5505(15) _cell_length_c 6.2451(6) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 15.00 _cell_measurement_theta_min 12.00 _cell_volume 335.05(6) _computing_cell_refinement 'CAD-4/PC Software' _computing_data_collection 'CAD-4/PC Software (Enraf--Nonius, 1994)' _computing_data_reduction 'DATRD2 in NRCVAX (Gabe et al., 1989)' _computing_molecular_graphics NRCVAX _computing_publication_material NRCVAX _computing_structure_refinement NRCVAX _computing_structure_solution NRCVAX _diffrn_ambient_temperature 293 _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method '\q/2\q scan' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'xray tube' _diffrn_radiation_type 'Molybdenum K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.026 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1617 _diffrn_reflns_theta_max 27.40 _diffrn_reflns_theta_min 0.00 _diffrn_standards_decay_% 2.0 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.89 _exptl_absorpt_correction_T_max 0.813 _exptl_absorpt_correction_T_min 0.754 _exptl_absorpt_correction_type 'analytical (ABSORB; Gabe et al., 1989)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.774 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 180.6 _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.26 _refine_diff_density_max 0.26 _refine_diff_density_min -0.25 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.08 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 54 _refine_ls_number_reflns 757 _refine_ls_R_factor_all 0.033 _refine_ls_R_factor_obs .033 _refine_ls_shift/esd_max 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'w = 1/[\s^2^(F)+0.0025F^2^]' _refine_ls_wR_factor_all 0.063 _refine_ls_wR_factor_obs .063 _reflns_number_observed 765 _reflns_number_total 765 _reflns_observed_criterion 'Inet > 0' _[local]_cod_data_source_file fr1107.cif _[local]_cod_data_source_block fr1107 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _[local]_cod_chemical_formula_sum_orig 'C4 H4 Cl2 N4 ' _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: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 5 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2007436 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 1/2-x,1/2+y,1/2-z 1/2+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 _atom_site_aniso_type_symbol Cl .0462(3) .0277(3) .0407(3) -.0053(3) .0111(3) .0043(3) Cl N1 .0775(17) .0380(12) .0284(13) -.0158(12) .0138(12) -.0045(10) N N2 .0382(11) .0289(10) .0246(10) .0014(8) .0081(9) .0022(8) N C1 .0377(13) .0281(11) .0260(13) .0026(10) .0074(11) -.0006(10) C C2 .0322(12) .0237(11) .0312(13) .0008(9) .0090(11) .0043(9) C 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_type_symbol Cl .67959(15) .81283(3) .06751(10) .0378(3) Uani ? . Cl N1 .8140(7) .89041(14) -.3591(4) .0475(14) Uani ? . N N2 .9522(5) .97172(11) .2038(3) .0303(10) Uani ? . N C1 .8998(6) .94546(13) -.1801(4) .0305(12) Uani ? . C C2 .8597(6) .91998(12) .0281(4) .0286(11) Uani ? . C H1 .819(6) .9172(13) -.491(4) .052(8) Uiso ? . H H2 .658(6) .8492(13) -.354(4) .057(9) Uiso ? . H loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cl C2 ? ? 1.7361(19) yes N1 C1 ? ? 1.362(3) yes N1 H1 ? ? .91(2) yes N1 H2 ? ? .84(2) yes N2 C1 ? 2_775 1.347(3) yes N2 C2 ? ? 1.321(3) yes C1 N2 2_775 ? 1.347(3) yes C1 C2 ? ? 1.388(3) yes loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cl 0.132 0.159 'International Tables Vol. IV Table 2.2B' N 0.004 0.003 'International Tables Vol. IV Table 2.2B' C 0.002 0.002 'International Tables Vol. IV Table 2.2B' H 0.000 0.000 'International Tables Vol. IV Table 2.2B' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 9 1 -2 4 1 -2 -4 1 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 C1 N1 H1 ? ? 116.4(13) yes C1 N1 H2 ? ? 116.4(16) yes H1 N1 H2 ? ? 118(2) yes C1 N2 C2 2_775 ? 117.80(17) yes N1 C1 N2 ? 2_775 118.2(2) yes N1 C1 C2 ? ? 124.07(19) yes N2 C1 C2 2_775 ? 117.63(19) yes Cl C2 N2 ? ? 116.18(15) yes Cl C2 C1 ? ? 119.25(16) yes N2 C2 C1 ? ? 124.57(17) yes _cod_database_fobs_code 2007436