#------------------------------------------------------------------------------ #$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/29/2002938.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2002938 loop_ _publ_author_name 'Ojala, Charles R.' 'Ojala, William H.' 'Britton, Doyle' 'Gougoutas, J. Z.' _publ_section_title ; Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 530 _journal_page_last 542 _journal_paper_doi 10.1107/S0108768199000348 _journal_volume 55 _journal_year 1999 _chemical_formula_sum 'C8 H2 Cl2 O3' _chemical_formula_weight 217.00 _chemical_name_common '4,5-dichlorophthalic anhydride' _chemical_name_systematic ; ? ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_method 'SHELXL plus manual entry' _cell_angle_alpha 90.00 _cell_angle_beta 92.91(4) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 11.987(4) _cell_length_b 8.994(3) _cell_length_c 7.423(4) _cell_measurement_reflns_used 49 _cell_measurement_temperature 297(2) _cell_measurement_theta_max 29 _cell_measurement_theta_min 11 _cell_volume 799.2(6) _diffrn_ambient_temperature 297(2) _diffrn_measurement_device CAD-4 _diffrn_measurement_method \w _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 0.015 _diffrn_reflns_av_sigmaI/netI 0.039 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 2336 _diffrn_reflns_theta_max 30 _diffrn_reflns_theta_min 2.83 _diffrn_standards_decay_% <1 _diffrn_standards_interval_time 50 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.774 _exptl_absorpt_correction_T_max 0.89 _exptl_absorpt_correction_T_min 0.76 _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 1.803 _exptl_crystal_density_meas ? _exptl_crystal_description 'thick needle' _exptl_crystal_F_000 432 _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.43 _refine_diff_density_min -0.18 _refine_ls_extinction_coef 0.146(7) _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_all 1.063 _refine_ls_goodness_of_fit_obs 1.088 _refine_ls_hydrogen_treatment 'not refined, put in idealized positions' _refine_ls_matrix_type full _refine_ls_number_parameters 61 _refine_ls_number_reflns 1171 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.063 _refine_ls_restrained_S_obs 1.088 _refine_ls_R_factor_all 0.033 _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_details 'w=1/[\s^2^(Fo^2^)+(0.036P)^2^+0.23P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.085 _refine_ls_wR_factor_obs 0.082 _reflns_number_observed 1041 _reflns_number_total 1171 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file bk0061.cif _[local]_cod_data_source_block CPA _[local]_cod_cif_authors_sg_H-M 'C 2/c' _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(0.036P)^2^+0.23P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.036P)^2^+0.23P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2002938 _cod_database_fobs_code 2002938 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 0.0330(5) 0.0360(6) 0.0438(6) 0.0011(4) -0.0044(4) 0.0015(4) C5 0.0386(6) 0.0363(6) 0.0399(6) -0.0035(4) -0.0005(4) -0.0013(4) C6 0.0335(5) 0.0410(7) 0.0455(6) -0.0022(4) -0.0063(4) -0.0001(5) C7 0.0357(6) 0.0384(6) 0.0632(8) -0.0001(5) -0.0082(5) 0.0031(5) O1 0.0467(6) 0.0461(6) 0.0983(9) 0.0035(5) -0.0240(6) 0.0096(6) O2 0.0408(7) 0.0348(6) 0.0920(11) 0.000 -0.0150(7) 0.000 Cl5 0.0513(2) 0.0386(2) 0.0622(3) -0.00844(12) -0.00183(15) -0.00561(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 0.55276(9) 0.24651(14) 0.2933(2) 0.0378(3) Uani d . 1 . C C5 0.55436(10) 0.50873(14) 0.2914(2) 0.0384(3) Uani d . 1 . C C6 0.60860(9) 0.3765(2) 0.3361(2) 0.0403(3) Uani d . 1 . C H6 0.67966(9) 0.3757(2) 0.3926(2) 0.048 Uiso calc R 1 . H C7 0.58546(11) 0.0907(2) 0.3254(2) 0.0461(3) Uani d . 1 . C O1 0.66550(9) 0.03635(13) 0.4008(2) 0.0646(4) Uani d . 1 . O O2 0.5000 0.0016(2) 0.2500 0.0565(4) Uani d S 1 . O Cl5 0.62077(3) 0.67439(4) 0.33897(5) 0.0508(2) Uani d . 1 . 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' 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_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C6 C1 C1 . 2_655 121.83(7) yes C6 C1 C7 . . 130.49(11) yes C1 C1 C7 2_655 . 107.68(7) yes C6 C5 C5 . 2_655 120.99(7) yes C6 C5 Cl5 . . 119.19(10) yes C5 C5 Cl5 2_655 . 119.82(5) yes C1 C6 C5 . . 117.15(10) yes O1 C7 O2 . . 120.69(14) yes O1 C7 C1 . . 131.96(13) yes O2 C7 C1 . . 107.34(11) yes C7 O2 C7 2_655 . 109.9(2) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C6 . 1.376(2) yes C1 C1 2_655 1.389(2) yes C1 C7 . 1.471(2) yes C5 C6 . 1.388(2) yes C5 C5 2_655 1.412(3) yes C5 Cl5 . 1.7176(13) yes C7 O1 . 1.191(2) yes C7 O2 . 1.395(2) yes O2 C7 2_655 1.395(2) yes