#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/15/2101543.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_2101543 loop_ _publ_author_name 'Karfunkel, H. R.' 'Wu, Z. J.' 'Burkhard, A.' 'Rihs, G.' 'Sinnreich, D.' 'Buerger, H. M.' 'Stanek, J.' _publ_section_title ; Crystal packing calculations and Rietveld refinement in elucidating the crystal structures of two modifications of 4-amidinoindanone guanylhydrazone ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 555 _journal_page_last 561 _journal_volume 52 _journal_year 1996 _chemical_formula_moiety 'C11 H14 N6' _chemical_formula_sum 'C11 H14 N6' _chemical_formula_weight 230.27 _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_type_scat_source IntTabIV _cell_angle_alpha 90.0 _cell_angle_beta 90.000(10) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 8.0900(10) _cell_length_b 7.9290(10) _cell_length_c 17.518(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296 _cell_measurement_theta_max 49 _cell_measurement_theta_min 29 _cell_volume 1123.7(2) _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method \w/2\q _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents 0.026 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2458 _diffrn_reflns_theta_max 75 _diffrn_standards_decay_% .0 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.69 _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.361 _exptl_crystal_description platelet _exptl_crystal_size_max 0.49 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.321 _refine_diff_density_min -0.298 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.18 _refine_ls_hydrogen_treatment refxyz _refine_ls_number_parameters 210 _refine_ls_number_reflns 1574 _refine_ls_R_factor_obs 0.056 _refine_ls_shift/esd_max 0.08 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 1/\s^2^(F) _refine_ls_wR_factor_obs 0.063 _reflns_number_observed 1574 _reflns_number_total 2294 _reflns_observed_criterion I>4\s(I) _[local]_cod_data_source_file sh0073.cif _[local]_cod_data_source_block sh0073b _cod_original_cell_volume 1123.7(5) _cod_database_code 2101543 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2-y,1/2+z -x,-y,-z -x,1/2+y,1/2-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C(1) 0.2217(4) 0.3507(5) 0.2572(2) C(2) 0.3041(4) 0.2457(5) 0.2058(2) C(3) 0.3598(4) 0.3138(5) 0.1358(2) C(4) 0.3359(5) 0.4844(5) 0.1228(2) C(5) 0.1997(5) 0.5212(5) 0.2434(2) C(6) 0.2583(5) 0.5883(5) 0.1754(2) C(7) 0.3100(6) 0.0670(6) 0.2338(2) C(8) 0.2301(5) 0.0735(5) 0.3142(2) C(9) 0.1696(4) 0.2505(5) 0.3236(2) C(10) 0.4465(4) 0.2072(5) 0.0780(2) N(11) 0.5633(4) 0.1000(5) 0.0923(2) N(12) 0.3969(4) 0.2325(5) 0.0043(2) N(13) 0.0805(4) 0.3149(4) 0.3777(2) N(14) 0.0471(4) 0.2019(4) 0.4376(2) C(15) -0.0756(4) 0.2643(5) 0.4803(2) N(16) -0.1160(5) 0.1770(5) 0.5441(2) N(17) -0.1605(4) 0.4022(5) 0.4650(2) H(18) 0.367(5) 0.538(5) 0.076(2) H(19) 0.143(5) 0.600(5) 0.278(2) H(20) 0.243(5) 0.709(5) 0.166(2) H(21) 0.248(5) -0.013(5) 0.198(2) H(22) 0.432(5) 0.024(5) 0.238(2) H(23) 0.141(5) -0.011(5) 0.318(2) H(24) 0.320(5) 0.043(5) 0.357(2) H(25) 0.591(5) 0.100(6) 0.142(3) H(26) 0.296(5) 0.299(6) -0.006(2) H(27) 0.406(5) 0.146(6) -0.030(3) H(28) -0.095(5) 0.058(6) 0.548(3) H(29) -0.212(5) 0.217(6) 0.562(3) H(30) -0.132(5) 0.479(6) 0.431(3) H(31) -0.227(5) 0.453(6) .494(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C(1) C(2) 1.396(5) yes C(1) C(5) 1.385(5) yes C(1) C(9) 1.470(5) yes C(2) C(3) 1.414(5) yes C(2) C(7) 1.501(6) yes C(3) C(4) 1.385(6) yes C(3) C(10) 1.494(5) yes C(4) C(6) 1.386(6) yes C(5) C(6) 1.388(5) yes C(7) C(8) 1.549(5) yes C(8) C(9) 1.496(6) yes C(9) N(13) 1.295(4) yes C(10) N(11) 1.295(5) yes C(10) N(12) 1.366(5) yes N(13) N(14) 1.407(4) yes N(14) C(15) 1.337(4) yes C(15) N(16) 1.355(5) yes C(15) N(17) 1.319(5) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C(5) C(1) C(2) 122.0(3) yes C(9) C(1) C(2) 109.0(3) yes C(9) C(1) C(5) 129.0(3) yes C(3) C(2) C(1) 119.0(4) yes C(7) C(2) C(1) 111.5(3) yes C(7) C(2) C(3) 129.4(3) yes C(4) C(3) C(2) 118.1(3) yes C(10) C(3) C(2) 121.4(3) yes C(10) C(3) C(4) 120.5(3) yes C(6) C(4) C(3) 122.3(4) yes C(6) C(5) C(1) 118.7(4) yes C(5) C(6) C(4) 119.8(4) yes C(8) C(7) C(2) 104.6(3) yes C(9) C(8) C(7) 105.6(3) yes C(8) C(9) C(1) 109.0(3) yes N(13) C(9) C(1) 121.6(4) yes N(13) C(9) C(8) 129.4(4) yes N(11) C(10) C(3) 125.7(3) yes N(12) C(10) C(3) 114.8(3) yes N(12) C(10) N(11) 119.5(3) yes N(14) N(13) C(9) 113.6(3) yes C(15) N(14) N(13) 108.9(3) yes N(16) C(15) N(14) 116.8(4) yes N(17) C(15) N(14) 125.5(4) yes N(17) C(15) N(16) 117.7(3) yes