#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2002935.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2002935 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 1999 _journal_volume B55 _journal_page_first 530 _journal_page_last 542 _publ_section_title ; Packing similarities of 3 isosteric molecules: 5,6-dichlorophthalic anhydride, 5,6-dibromophthalic anhydride, and 5,6-dichlorobenzfurazan-1-oxide including three polymorphs of 5,6-dichlorobenzfurazan-1-oxide ; _chemical_name_systematic ; 5,6-dichlorobenzfurazan-1.oxide ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C6 H2 Cl2 N2 O2' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_weight 205.00 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' 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' _cell_length_a 7.1739(2) _cell_length_b 11.8351(2) _cell_length_c 9.06390(10) _cell_angle_alpha 90.00 _cell_angle_beta 98.3500(10) _cell_angle_gamma 90.00 _cell_volume 761.40(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 2148 _cell_measurement_theta_min 2 _cell_measurement_theta_max 25 _cell_measurement_temperature 297(2) _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.30 _exptl_crystal_density_diffrn 1.788 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method ? _exptl_crystal_F_000 408 _exptl_absorpt_coefficient_mu 0.804 _exptl_absorpt_correction_type 'SADABS (Sheldrick,1996)' _exptl_absorpt_correction_T_min 0.47 _exptl_absorpt_correction_T_max 0.82 _diffrn_ambient_temperature 297(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device SMART _diffrn_measurement_method '\w' _diffrn_reflns_number 3751 _diffrn_reflns_av_R_equivalents 0.015 _diffrn_reflns_av_sigmaI/netI 0.018 _diffrn_reflns_theta_min 2.85 _diffrn_reflns_theta_max 25 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 10 _diffrn_standards_number ; the first 153 reflections collected were re-collected at the end of the data collection ; _diffrn_standards_interval_count ? _diffrn_standards_interval_time 360 _diffrn_standards_decay_% '<1%' _reflns_number_total 1330 _reflns_number_observed 1158 _reflns_observed_criterion >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.041 _refine_ls_R_factor_obs 0.036 _refine_ls_wR_factor_all 0.107 _refine_ls_wR_factor_obs 0.104 _refine_ls_goodness_of_fit_all 1.731 _refine_ls_goodness_of_fit_obs 1.844 _refine_ls_restrained_S_all 1.687 _refine_ls_restrained_S_obs 1.785 _refine_ls_number_reflns 1330 _refine_ls_number_parameters 218 _refine_ls_number_restraints 113 _refine_ls_hydrogen_treatment 'idealized positions' _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.045P)^2^+0.027P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/esd_max 0.04 _refine_ls_shift/esd_mean 0.008 _refine_diff_density_max 0.37 _refine_diff_density_min -0.31 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_disorder_group _atom_site_type_symbol C1 0.1864(3) 0.4117(3) -0.2501(6) 0.0389(12) Uani d PDU 0.610(3) 1 C C2 0.0931(3) 0.3082(3) -0.2526(6) 0.0400(11) Uani d PDU 0.610(3) 1 C C3 0.0541(5) 0.2603(5) -0.1160(7) 0.0430(11) Uani d PDU 0.610(3) 1 C H3 -0.0078 0.1914 -0.1142 0.052 Uiso calc P 0.61 1 H C4 0.1102(6) 0.3185(6) 0.0102(7) 0.0397(8) Uani d PDU 0.610(3) 1 C C5 0.2069(6) 0.4259(6) 0.0090(7) 0.0384(8) Uani d PDU 0.610(3) 1 C C6 0.2460(5) 0.4737(5) -0.1197(7) 0.0417(11) Uani d PDU 0.610(3) 1 C H6 0.3079 0.5426 -0.1211 0.050 Uiso calc P 0.61 1 H N1 0.2059(4) 0.4381(4) -0.3912(5) 0.0571(10) Uani d PDU 0.610(3) 1 N N2 0.0528(4) 0.2678(3) -0.3902(5) 0.0610(11) Uani d PDU 0.610(3) 1 N O1 0.2750(4) 0.5169(3) -0.4533(4) 0.0796(12) Uani d PD 0.610(3) 1 O O2 0.1206(3) 0.3461(3) -0.4803(3) 0.0685(11) Uani d PD 0.610(3) 1 O Cl4 0.0686(7) 0.2665(5) 0.1790(5) 0.0581(7) Uani d PDU 0.610(3) 1 Cl Cl5 0.2762(7) 0.4966(5) 0.1768(5) 0.0509(8) Uani d PDU 0.610(3) 1 Cl C21 0.1316(4) 0.3435(4) -0.2578(7) 0.038(2) Uani d PDU 0.390(3) 2 C C22 0.2172(4) 0.4494(4) -0.2417(6) 0.0372(15) Uani d PDU 0.390(3) 2 C C23 0.2616(6) 0.4972(6) -0.0964(8) 0.0395(14) Uani d PDU 0.390(3) 2 C H23 0.3188 0.5677 -0.0822 0.047 Uiso calc P 0.39 2 H C24 0.2177(8) 0.4366(7) 0.0193(8) 0.0376(11) Uani d PDU 0.390(3) 2 C C25 0.1288(9) 0.3267(8) -0.0012(7) 0.0405(11) Uani d PDU 0.390(3) 2 C C26 0.0847(7) 0.2789(6) -0.1385(7) 0.043(2) Uani d PDU 0.390(3) 2 C H26 0.0276 0.2084 -0.1523 0.052 Uiso calc P 0.39 2 H N21 0.1049(5) 0.3177(4) -0.4037(6) 0.0584(14) Uani d PDU 0.390(3) 2 N N22 0.2458(5) 0.4920(4) -0.3721(7) 0.0578(13) Uani d PDU 0.390(3) 2 N O21 0.0374(6) 0.2376(4) -0.4799(5) 0.0669(15) Uani d PD 0.390(3) 2 O O22 0.1778(5) 0.4126(3) -0.4763(4) 0.064(2) Uani d PD 0.390(3) 2 O Cl24 0.2668(11) 0.4880(8) 0.1976(6) 0.0522(13) Uani d PDU 0.390(3) 2 Cl Cl25 0.0758(12) 0.2526(8) 0.1539(6) 0.0643(15) Uani d PDU 0.390(3) 2 Cl 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 C1 0.035(2) 0.039(3) 0.043(2) -0.005(2) 0.0068(14) -0.002(2) C2 0.031(2) 0.042(3) 0.046(2) -0.004(2) 0.0028(15) -0.009(2) C3 0.039(2) 0.037(2) 0.052(2) -0.006(2) 0.006(2) 0.000(2) C4 0.0336(15) 0.041(2) 0.0443(15) 0.0015(13) 0.0053(12) 0.0045(13) C5 0.0324(14) 0.041(2) 0.0413(15) 0.0035(13) 0.0024(12) -0.0050(13) C6 0.043(2) 0.034(2) 0.048(2) -0.0015(14) 0.0060(15) -0.004(2) N1 0.057(2) 0.071(3) 0.042(2) -0.006(2) 0.001(2) -0.004(3) N2 0.054(2) 0.076(3) 0.050(2) -0.003(2) 0.001(2) -0.017(3) O1 0.107(3) 0.084(2) 0.052(2) -0.023(2) 0.025(2) 0.011(2) O2 0.072(2) 0.091(3) 0.043(2) -0.007(2) 0.008(2) -0.017(2) Cl4 0.0621(10) 0.0630(14) 0.0488(11) -0.0081(8) 0.0064(8) 0.0113(11) Cl5 0.0479(10) 0.060(2) 0.0450(11) -0.0032(8) 0.0059(8) -0.0155(12) C21 0.028(2) 0.043(4) 0.043(2) -0.008(2) 0.005(2) -0.005(2) C22 0.036(2) 0.032(4) 0.044(2) -0.006(2) 0.007(2) 0.001(2) C23 0.043(2) 0.030(3) 0.046(3) 0.004(2) 0.008(2) -0.007(2) C24 0.032(2) 0.037(2) 0.043(2) 0.003(2) 0.003(2) -0.005(2) C25 0.035(2) 0.042(2) 0.044(2) 0.002(2) 0.005(2) 0.007(2) C26 0.039(2) 0.037(3) 0.054(3) -0.008(2) 0.007(2) 0.001(2) N21 0.048(3) 0.076(4) 0.050(2) -0.004(2) 0.001(2) -0.014(3) N22 0.058(3) 0.071(3) 0.044(2) -0.005(2) 0.003(2) -0.002(3) O21 0.075(3) 0.069(3) 0.055(3) -0.010(2) 0.003(2) -0.017(2) O22 0.058(3) 0.089(5) 0.043(3) -0.014(3) 0.000(2) 0.004(3) Cl24 0.060(2) 0.0510(15) 0.045(2) 0.0031(14) 0.0038(13) -0.0039(13) Cl25 0.074(2) 0.065(2) 0.055(2) -0.0114(15) 0.0108(15) 0.016(2)