#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2002936.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_2002936 _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 55 _journal_year 1999 _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 7.22330(10) _cell_length_b 9.0549(3) _cell_length_c 11.5700(4) _cell_angle_alpha 90.00 _cell_angle_beta 95.315(2) _cell_angle_gamma 90.00 _cell_volume 753.50(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 1656 _cell_measurement_theta_min 2 _cell_measurement_theta_max 25 _cell_measurement_temperature 173(2) _exptl_crystal_description 'thick plate' _exptl_crystal_colour yellow _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.807 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method ? _exptl_crystal_F_000 408 _exptl_absorpt_coefficient_mu 0.812 _exptl_absorpt_correction_type 'SADABS (Sheldrick,1996)' _exptl_absorpt_correction_T_min 0.67 _exptl_absorpt_correction_T_max 0.85 _diffrn_ambient_temperature 173(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 3292 _diffrn_reflns_av_R_equivalents 0.024 _diffrn_reflns_av_sigmaI/netI 0.028 _diffrn_reflns_theta_min 3.54 _diffrn_reflns_theta_max 25.05 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_standards_number ; the first 150 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 659 _reflns_number_observed 594 _reflns_observed_criterion >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.030 _refine_ls_R_factor_obs 0.027 _refine_ls_wR_factor_all 0.073 _refine_ls_wR_factor_obs 0.071 _refine_ls_goodness_of_fit_all 1.116 _refine_ls_goodness_of_fit_obs 1.151 _refine_ls_restrained_S_all 1.117 _refine_ls_restrained_S_obs 1.150 _refine_ls_number_reflns 659 _refine_ls_number_parameters 109 _refine_ls_number_restraints 33 _refine_ls_hydrogen_treatment 'idealized positions' _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.043P)^2^+0.199P] 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 0.18 _refine_diff_density_min -0.21 _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 0.5311(13) 0.2759(6) 0.7869(9) 0.028(2) Uani d PDU 0.50 . C C2 0.4322(14) 0.2843(7) 0.6770(7) 0.028(2) Uani d PDU 0.50 . C C3 0.3963(12) 0.4281(16) 0.6298(10) 0.0322(14) Uani d PDU 0.50 . C H3 0.3333 0.4364 0.5550 0.039 Uiso d P 0.50 . H C4 0.4539(16) 0.5510(18) 0.6922(9) 0.0286(15) Uani d PDU 0.50 . C C5 0.5525(16) 0.5284(18) 0.8080(9) 0.0296(15) Uani d PDU 0.50 . C C6 0.5955(12) 0.3957(15) 0.8566(10) 0.0328(14) Uani d PDU 0.50 . C H6 0.6608 0.3872 0.9280 0.039 Uiso d P 0.50 . H N1 0.5552(5) 0.1343(5) 0.8159(3) 0.0384(8) Uani d PU 0.50 . N N2 0.3926(5) 0.1483(5) 0.6335(4) 0.0410(8) Uani d PU 0.50 . N O1 0.6282(4) 0.0635(4) 0.8995(3) 0.0513(7) Uani d P 0.50 . O O2 0.4665(4) 0.0517(3) 0.7181(2) 0.0431(7) Uani d P 0.50 . O Cl4 0.4124(10) 0.7204(9) 0.6282(6) 0.0368(7) Uani d PDU 0.50 . Cl Cl5 0.6101(10) 0.6932(9) 0.8783(6) 0.0372(7) 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 0.027(4) 0.036(2) 0.019(6) -0.0027(13) -0.003(4) -0.0005(13) C2 0.026(4) 0.039(2) 0.018(6) -0.0009(15) -0.003(3) -0.0028(14) C3 0.0348(15) 0.032(5) 0.030(2) 0.000(2) 0.0054(15) 0.004(2) C4 0.0293(14) 0.031(4) 0.0259(13) -0.004(2) 0.0046(12) -0.008(3) C5 0.0307(14) 0.032(4) 0.0262(13) -0.004(2) 0.0033(12) -0.007(3) C6 0.0344(14) 0.036(5) 0.029(2) 0.000(2) 0.0044(14) 0.005(2) N1 0.037(2) 0.048(2) 0.030(3) -0.0035(15) -0.002(2) 0.0005(14) N2 0.039(2) 0.050(2) 0.032(3) -0.0034(14) -0.003(2) -0.0006(14) O1 0.062(2) 0.044(2) 0.045(2) 0.0018(13) -0.0112(13) 0.0134(13) O2 0.046(2) 0.0428(15) 0.039(2) -0.0037(13) -0.0018(13) -0.0043(12) Cl4 0.0433(14) 0.035(2) 0.0311(8) 0.0018(9) -0.0018(8) 0.0026(9) Cl5 0.043(2) 0.038(2) 0.0303(9) -0.0053(10) 0.0011(9) -0.0036(10) _cod_database_code 2002936