#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2002937.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_2002937 _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_analytical ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_sum 'C6 H2 Cl2 N2 O2' _chemical_formula_weight 205.00 _chemical_melting_point ? _chemical_name_common ? _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 96.12(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.293(5) _cell_length_b 9.061(6) _cell_length_c 11.618(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 297(2) _cell_measurement_theta_max 22 _cell_measurement_theta_min 14 _cell_volume 763.4(12) _diffrn_ambient_temperature 297(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 0.079 _diffrn_reflns_av_sigmaI/netI 0.083 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 1588 _diffrn_reflns_theta_max 26 _diffrn_reflns_theta_min 3.53 _diffrn_standards_decay_% <1% _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.802 _exptl_absorpt_correction_T_max 0.99 _exptl_absorpt_correction_T_min 0.82 _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 colorless _exptl_crystal_density_diffrn 1.784 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method ? _exptl_crystal_description 'thin plate' _exptl_crystal_F_000 408 _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.18 _refine_diff_density_min -0.15 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 0.825 _refine_ls_goodness_of_fit_obs 0.806 _refine_ls_hydrogen_treatment 'idealized positions' _refine_ls_matrix_type full _refine_ls_number_parameters 109 _refine_ls_number_reflns 747 _refine_ls_number_restraints 33 _refine_ls_restrained_S_all 0.820 _refine_ls_restrained_S_obs 0.801 _refine_ls_R_factor_all 0.069 _refine_ls_R_factor_obs 0.038 _refine_ls_shift/esd_max 0.01 _refine_ls_shift/esd_mean 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.055P)^2^+1.03P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.136 _refine_ls_wR_factor_obs 0.099 _reflns_number_observed 472 _reflns_number_total 747 _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 2002937 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 0.059(6) 0.062(3) 0.043(11) -0.015(4) 0.009(6) 0.000(3) C2 0.059(6) 0.062(3) 0.043(10) -0.014(4) 0.008(6) 0.000(3) C3 0.057(3) 0.065(5) 0.050(4) 0.003(4) 0.005(3) 0.000(4) C4 0.049(3) 0.065(3) 0.049(3) -0.011(5) 0.009(2) -0.014(5) C5 0.049(3) 0.065(3) 0.049(3) -0.011(5) 0.008(2) -0.015(5) C6 0.057(3) 0.065(5) 0.050(4) 0.002(4) 0.005(3) -0.001(4) N1 0.060(5) 0.077(3) 0.058(5) -0.005(3) -0.006(3) -0.002(3) N2 0.061(5) 0.078(3) 0.060(5) -0.004(3) -0.005(3) -0.003(3) O1 0.106(5) 0.072(4) 0.087(4) 0.004(4) -0.012(4) 0.024(3) O2 0.084(6) 0.072(3) 0.074(6) -0.009(4) -0.001(4) -0.002(3) Cl4 0.075(2) 0.062(3) 0.059(2) -0.0016(13) -0.004(2) 0.0006(12) Cl5 0.073(2) 0.061(3) 0.057(2) -0.0059(14) -0.003(2) -0.0042(13) 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 0.535(3) 0.2740(11) 0.7874(15) 0.054(4) Uani d PDU 0.50 . C C2 0.437(3) 0.2859(12) 0.6764(13) 0.054(3) Uani d PDU 0.50 . C C3 0.395(2) 0.4255(16) 0.6285(13) 0.0573(15) Uani d PDU 0.50 . C H3 0.3439 0.4346 0.5538 0.069 Uiso d P 0.50 . H C4 0.457(3) 0.5450(15) 0.6886(17) 0.054(2) Uani d PDU 0.50 . C C5 0.556(3) 0.5292(17) 0.8047(18) 0.054(2) Uani d PDU 0.50 . C C6 0.592(2) 0.3975(15) 0.8548(14) 0.0574(15) Uani d PDU 0.50 . C H6 0.6804 0.3901 0.9234 0.069 Uiso d P 0.50 . H N1 0.5541(13) 0.1340(9) 0.8151(7) 0.066(2) Uani d PU 0.50 . N N2 0.3910(12) 0.1506(10) 0.6337(7) 0.067(2) Uani d PU 0.50 . N O1 0.6284(10) 0.0649(8) 0.8975(6) 0.090(2) Uani d P 0.50 . O O2 0.4666(11) 0.0539(7) 0.7170(5) 0.077(2) Uani d P 0.50 . O Cl4 0.4143(12) 0.7193(10) 0.6324(7) 0.0662(10) Uani d PDU 0.50 . Cl Cl5 0.6147(12) 0.6891(10) 0.8805(6) 0.0642(9) 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'