#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2002932.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_2002932 _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 ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 530 _journal_page_last 542 _journal_volume 55 _journal_year 1999 _chemical_formula_sum 'C6 H2 Cl2 N2 O2' _chemical_formula_weight 205.00 _chemical_name_systematic ; 5,6-dichlorobenzfurazan-1-oxide ; _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 95.12(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 11.397(2) _cell_length_b 8.871(2) _cell_length_c 7.222(4) _cell_measurement_reflns_used 25 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 22 _cell_measurement_theta_min 11 _cell_volume 727.3(5) _diffrn_ambient_temperature 173(2) _diffrn_measurement_device CAD-4 _diffrn_measurement_method \w-2\q _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 0.026 _diffrn_reflns_av_sigmaI/netI 0.044 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 2528 _diffrn_reflns_theta_max 32 _diffrn_reflns_theta_min 2.91 _diffrn_standards_decay_% <1 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 50 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.842 _exptl_absorpt_correction_T_max 0.90 _exptl_absorpt_correction_T_min 0.74 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details ; North, A. C. T., Phillips, D. C., and Mathews, F. S. (1968). Acta Cryst., A24, 351-359. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.872 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method ? _exptl_crystal_description sword-shaped _exptl_crystal_F_000 408 _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.47 _refine_diff_density_min -0.35 _refine_ls_extinction_coef 0.039(3) _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_all 1.127 _refine_ls_goodness_of_fit_obs 1.144 _refine_ls_hydrogen_treatment 'idealized positions' _refine_ls_matrix_type full _refine_ls_number_parameters 110 _refine_ls_number_reflns 1267 _refine_ls_number_restraints 33 _refine_ls_restrained_S_all 1.131 _refine_ls_restrained_S_obs 1.149 _refine_ls_R_factor_all 0.034 _refine_ls_R_factor_obs 0.029 _refine_ls_shift/esd_max 0.01 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.029P)^2^+0.14P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.076 _refine_ls_wR_factor_obs 0.073 _reflns_number_observed 1140 _reflns_number_total 1267 _reflns_observed_criterion >2sigma(I) _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'psi scan' changed to 'psi-scan' 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 2002932 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z-1/2' 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 0.019(2) 0.0157(8) 0.024(2) -0.0019(9) 0.0002(13) -0.0023(8) C2 0.017(2) 0.0234(10) 0.024(2) -0.0013(9) -0.0006(13) -0.0022(9) C3 0.0253(11) 0.015(3) 0.0282(11) 0.0038(11) 0.0041(9) -0.0001(11) C4 0.0220(11) 0.016(2) 0.0229(11) -0.0069(12) 0.0036(9) -0.0041(11) C5 0.0210(13) 0.018(2) 0.0236(12) -0.006(2) 0.0023(10) -0.004(2) C6 0.0248(13) 0.018(3) 0.0286(11) 0.0066(15) 0.0032(10) 0.0004(13) N1 0.0205(9) 0.0205(8) 0.0320(10) -0.0004(8) -0.0037(8) -0.0012(7) N2 0.0217(10) 0.0227(8) 0.0359(11) -0.0016(8) -0.0047(8) -0.0035(7) O1 0.0256(7) 0.0249(8) 0.0478(10) 0.0049(6) -0.0092(7) 0.0022(7) O2 0.0233(9) 0.0194(6) 0.0458(11) -0.0022(5) -0.0037(8) -0.0031(6) Cl4 0.0272(11) 0.0213(11) 0.0343(5) 0.0031(7) 0.0032(6) 0.0015(6) Cl5 0.0249(10) 0.0186(10) 0.0337(6) -0.0029(6) 0.0028(6) -0.0052(6) 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 0.5438(5) 0.2394(5) 0.2850(10) 0.0196(6) Uani d PDU 0.50 . C C2 0.4298(4) 0.2469(5) 0.1901(10) 0.0216(7) Uani d PDU 0.50 . C C3 0.3798(7) 0.3893(12) 0.1527(12) 0.0227(9) Uani d PDU 0.50 . C H3 0.3044 0.3974 0.0910 0.027 Uiso d P 0.50 . H C4 0.4430(9) 0.5146(12) 0.2069(15) 0.0202(8) Uani d PDU 0.50 . C C5 0.5623(8) 0.5003(12) 0.2997(14) 0.0209(8) Uani d PDU 0.50 . C C6 0.6137(7) 0.3655(11) 0.3403(12) 0.0238(10) Uani d PDU 0.50 . C H6 0.6890 0.3572 0.3992 0.029 Uiso d P 0.50 . H N1 0.5718(2) 0.0959(2) 0.3104(3) 0.0247(4) Uani d PU 0.50 . N N2 0.3874(2) 0.1079(3) 0.1540(4) 0.0272(4) Uani d PU 0.50 . N O1 0.6566(2) 0.0266(2) 0.3865(3) 0.0335(4) Uani d P 0.50 . O O2 0.47343(13) 0.0101(2) 0.2272(3) 0.0299(4) Uani d P 0.50 . O Cl4 0.3794(6) 0.6869(7) 0.1563(9) 0.0276(5) Uani d PDU 0.50 . Cl Cl5 0.6330(5) 0.6699(6) 0.3490(9) 0.0257(4) Uani d PDU 0.50 . Cl 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'