#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:53:41 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176768 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/18/2101877.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_2101877 loop_ _publ_author_name 'Brock, C. P.' 'Fu, Y.' _publ_section_title ; Pentachlorotoluene: Rotational and Compositional Disorder ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 613 _journal_page_last 619 _journal_paper_doi 10.1107/S0108768197004102 _journal_volume 53 _journal_year 1997 _chemical_formula_moiety 'C7 H3 Cl5' _chemical_formula_sum 'C7 H3 Cl5' _chemical_formula_weight 264.4 _chemical_melting_point 497 _chemical_name_systematic ; Pentachlorotoluene ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90. _cell_angle_beta 91.78(3) _cell_angle_gamma 90. _cell_formula_units_Z 2 _cell_length_a 8.102(2) _cell_length_b 3.8570(10) _cell_length_c 14.913(3) _cell_measurement_reflns_used 22 _cell_measurement_temperature 294.0(10) _cell_measurement_theta_max 13.2 _cell_measurement_theta_min 11.4 _cell_volume 465.80(19) _computing_cell_refinement 'CAD4-VAX (ENRAF-Nonius, 1988)' _computing_data_collection 'CAD4-VAX (ENRAF-Nonius, 1988)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXTL PC (Sheldrick, 1990)' _diffrn_ambient_temperature 294.0(10) _diffrn_measurement_device 'ENRAF-Nonius CAD4-VAX diffractometer' _diffrn_measurement_method '\w/2\q scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0312 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 1059 _diffrn_reflns_theta_max 27.47 _diffrn_reflns_theta_min 2.73 _diffrn_standards_decay_% <0.5 _diffrn_standards_interval_time 90 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.50 _exptl_absorpt_correction_T_max 0.80 _exptl_absorpt_correction_T_min 0.46 _exptl_absorpt_correction_type 'based on 10 \y scans (CAMEL; Flack, 1977)' _exptl_absorpt_process_details 'based on 10 psi scans (Flack, 1977)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.89 _exptl_crystal_density_meas ? _exptl_crystal_description ; Needles. ; _exptl_crystal_F_000 260 _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.40 _refine_diff_density_min -0.35 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.127 _refine_ls_goodness_of_fit_obs 1.208 _refine_ls_hydrogen_treatment 'H atoms omitted' _refine_ls_matrix_type full _refine_ls_number_parameters 58 _refine_ls_number_reflns 1059 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.127 _refine_ls_restrained_S_obs 1.207 _refine_ls_R_factor_all 0.0757 _refine_ls_R_factor_obs 0.0387 _refine_ls_shift/esd_max 0.002 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+0.0120P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1268 _refine_ls_wR_factor_obs 0.1158 _reflns_number_observed 785 _reflns_number_total 1059 _reflns_observed_criterion >2sigma(I) _cod_data_source_file cr0519.cif _cod_data_source_block PCTxtl2 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+0.0120P] 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^)+(0.0810P)^2^+0.0120P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 465.8(2) _cod_database_code 2101877 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0.0339(9) 0.0401(12) 0.0500(12) 0.0032(9) 0.0042(8) 0.0043(10) C2 0.0440(11) 0.0468(13) 0.0378(10) 0.0072(10) 0.0032(8) 0.0027(9) C3 0.0376(10) 0.0402(12) 0.0459(11) 0.0033(10) -0.0063(9) -0.0013(10) Cl1 0.0391(5) 0.0810(7) 0.0691(6) -0.0076(3) 0.0096(3) 0.0138(4) C4 0.0391(5) 0.0810(7) 0.0691(6) -0.0076(3) 0.0096(3) 0.0138(4) Cl2 0.0649(6) 0.1004(9) 0.0390(5) 0.0054(5) 0.0083(3) -0.0023(4) C5 0.0649(6) 0.1004(9) 0.0390(5) 0.0054(5) 0.0083(3) -0.0023(4) Cl3 0.0515(5) 0.0709(6) 0.0617(5) -0.0057(4) -0.0160(3) -0.0088(4) C6 0.0515(5) 0.0709(6) 0.0617(5) -0.0057(4) -0.0160(3) -0.0088(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_type_symbol C1 -0.1512(3) -0.1095(7) 0.0313(2) 0.0412(5) Uani d . 1 C C2 -0.0307(3) 0.0171(6) 0.0915(2) 0.0428(5) Uani d . 1 C C3 0.1209(3) 0.1279(6) 0.0594(2) 0.0414(5) Uani d . 1 C Cl1 -0.33724(9) -0.2508(3) 0.07000(6) 0.0629(4) Uani d P 0.843(4) Cl C4 -0.31187(9) -0.2315(3) 0.06472(6) 0.0629(4) Uani d PR 0.157(4) C Cl2 -0.06952(10) 0.0432(3) 0.20358(5) 0.0679(4) Uani d P 0.801(4) Cl C5 -0.06423(10) 0.0396(3) 0.18831(5) 0.0679(4) Uani d PR 0.199(4) C Cl3 0.26904(10) 0.2849(2) 0.13366(6) 0.0618(4) Uani d P 0.856(4) Cl C6 0.24882(10) 0.2635(2) 0.12353(6) 0.0618(4) Uani d PR 0.144(4) C 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' 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 _geom_angle_publ_flag C3 C1 C2 3 120.3(2) no C1 C2 C3 . 119.5(2) no C1 C3 C2 3 120.2(2) no C2 C1 Cl1 . 119.9(2) no C3 C1 Cl1 3 119.7(2) no C1 C2 Cl2 . 120.2(2) no C3 C2 Cl2 . 120.4(2) no C2 C3 Cl3 . 119.4(2) no C1 C3 Cl3 3 120.4(2) no C3 C1 C4 3 119.7(2) no C2 C1 C4 . 119.9(2) no C1 C2 C5 . 120.2(2) no C3 C2 C5 . 120.4(2) no C1 C3 C6 3 120.4(2) no C2 C3 C6 . 119.4(2) no C4 C1 Cl1 . 0.00(9) no C5 C2 Cl2 . 0.00(11) no C6 C3 Cl3 . 0.00(8) no 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 C2 . 1.394(3) yes C2 C3 . 1.399(3) yes C3 C1 3 1.384(3) yes Cl1 C1 . 1.719(2) yes Cl2 C2 . 1.714(2) yes Cl3 C3 . 1.718(2) yes C4 C1 . 1.485(2) yes C5 C2 . 1.480(2) yes C6 C3 . 1.484(2) yes