#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2002933.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_2002933 _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 'C 1 2/c 1' 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' _cell_length_a 11.554(2) _cell_length_b 8.926(2) _cell_length_c 7.310(6) _cell_angle_alpha 90.00 _cell_angle_beta 96.10(4) _cell_angle_gamma 90.00 _cell_volume 749.6(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 14 _cell_measurement_theta_max 23 _cell_measurement_temperature 297(2) _exptl_crystal_description 'sword-shaped' _exptl_crystal_colour yellow _exptl_crystal_size_max .50 _exptl_crystal_size_mid .28 _exptl_crystal_size_min .12 _exptl_crystal_density_diffrn 1.816 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 408 _exptl_absorpt_coefficient_mu 0.817 _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_absorpt_correction_T_min 0.74 _exptl_absorpt_correction_T_max 0.90 _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 'CAD-4' _diffrn_measurement_method '\w-2\q' _diffrn_reflns_number 1811 _diffrn_reflns_av_R_equivalents 0.024 _diffrn_reflns_av_sigmaI/netI 0.044 _diffrn_reflns_theta_min 2.89 _diffrn_reflns_theta_max 28 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 50 _diffrn_standards_decay_% '<1' _reflns_number_total 908 _reflns_number_observed 780 _reflns_observed_criterion >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.042 _refine_ls_R_factor_obs 0.035 _refine_ls_wR_factor_all 0.085 _refine_ls_wR_factor_obs 0.080 _refine_ls_goodness_of_fit_all 1.093 _refine_ls_goodness_of_fit_obs 1.127 _refine_ls_restrained_S_all 1.108 _refine_ls_restrained_S_obs 1.142 _refine_ls_number_reflns 908 _refine_ls_number_parameters 110 _refine_ls_number_restraints 33 _refine_ls_hydrogen_treatment 'idealized positions' _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.032P)^2^+0.15P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/esd_max -0.02 _refine_ls_shift/esd_mean 0.002 _refine_diff_density_max 0.37 _refine_diff_density_min -0.21 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.055(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' '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 0.5406(9) 0.2445(6) 0.2823(19) 0.0389(15) Uani d PDU 0.50 . C C2 0.4286(8) 0.2512(7) 0.190(2) 0.0390(15) Uani d PDU 0.50 . C C3 0.3802(8) 0.3949(15) 0.1544(13) 0.0435(13) Uani d PDU 0.50 . C H3 0.3048 0.4040 0.0953 0.052 Uiso d P 0.50 . H C4 0.4448(11) 0.5200(15) 0.2085(18) 0.0387(11) Uani d PDU 0.50 . C C5 0.5629(10) 0.5011(14) 0.3005(17) 0.0387(10) Uani d PDU 0.50 . C C6 0.6111(8) 0.3672(14) 0.3405(13) 0.0448(13) Uani d PDU 0.50 . C H6 0.6849 0.3573 0.4023 0.054 Uiso d P 0.50 . H N1 0.5697(3) 0.1013(4) 0.3083(7) 0.0524(8) Uani d PU 0.50 . N N2 0.3867(3) 0.1148(5) 0.1545(7) 0.0549(9) Uani d PU 0.50 . N O1 0.6548(3) 0.0319(3) 0.3815(5) 0.0712(9) Uani d P 0.50 . O O2 0.4717(2) 0.0169(3) 0.2254(6) 0.0625(8) Uani d P 0.50 . O Cl4 0.3818(6) 0.6920(7) 0.1609(10) 0.0538(7) Uani d PDU 0.50 . Cl Cl5 0.6336(6) 0.6686(7) 0.3534(10) 0.0504(6) Uani d PDU 0.50 . 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 0.031(5) 0.0399(14) 0.044(4) -0.0013(13) -0.005(3) -0.0023(14) C2 0.027(4) 0.0428(14) 0.045(4) -0.0008(13) -0.006(3) -0.002(2) C3 0.042(2) 0.036(4) 0.0517(14) 0.007(2) -0.0003(13) -0.002(2) C4 0.040(2) 0.034(3) 0.042(2) -0.005(2) 0.0033(13) -0.006(2) C5 0.037(2) 0.035(3) 0.043(2) -0.005(2) 0.0007(14) -0.005(2) C6 0.043(2) 0.038(4) 0.0520(14) 0.008(2) -0.0012(13) -0.001(2) N1 0.037(2) 0.0449(15) 0.072(2) -0.0025(13) -0.009(2) -0.0039(14) N2 0.040(2) 0.047(2) 0.075(2) -0.0023(13) -0.009(2) -0.0072(14) O1 0.0551(15) 0.048(2) 0.104(2) 0.0106(14) -0.0219(15) 0.005(2) O2 0.045(2) 0.0419(13) 0.098(3) -0.0051(10) -0.007(2) -0.0051(15) Cl4 0.0523(15) 0.042(2) 0.0659(11) 0.0031(8) -0.0011(9) 0.0020(9) Cl5 0.0487(14) 0.037(2) 0.0644(11) -0.0061(9) 0.0003(10) -0.0051(9)