#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:53:41 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176768 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/18/2101876.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_2101876 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 ; Pentachlorotolune ; _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 91.730(10) _cell_angle_gamma 90. _cell_formula_units_Z 2 _cell_length_a 8.0900(8) _cell_length_b 3.8472(4) _cell_length_c 14.883(2) _cell_measurement_reflns_used 22 _cell_measurement_temperature 294.0(10) _cell_measurement_theta_max 13.0 _cell_measurement_theta_min 11.8 _cell_volume 463.01(9) _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. _diffrn_reflns_av_sigmaI/netI 0.0558 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 1055 _diffrn_reflns_theta_max 27.47 _diffrn_reflns_theta_min 2.74 _diffrn_standards_decay_% 0.7 _diffrn_standards_interval_time 90 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.50 _exptl_absorpt_correction_T_max 0.74 _exptl_absorpt_correction_T_min 0.45 _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 1.90 _exptl_crystal_density_meas ? _exptl_crystal_description ; Needle ; _exptl_crystal_F_000 260 _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.48 _refine_diff_density_min -0.42 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.175 _refine_ls_goodness_of_fit_obs 1.404 _refine_ls_hydrogen_treatment 'H atoms omitted' _refine_ls_matrix_type full _refine_ls_number_parameters 58 _refine_ls_number_reflns 1055 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.174 _refine_ls_restrained_S_obs 1.403 _refine_ls_R_factor_all 0.1512 _refine_ls_R_factor_obs 0.0520 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1[\s^2^(Fo^2^)+(0.0820P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1611 _refine_ls_wR_factor_obs 0.1454 _reflns_number_observed 626 _reflns_number_total 1055 _reflns_observed_criterion >2sigma(I) _cod_data_source_file cr0519.cif _cod_data_source_block PCTxtl1 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w=1[\s^2^(Fo^2^)+(0.0820P)^2^+0.0000P] 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^)+(0.0820P)^2^+0.0000P] 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 463.02(9) _cod_database_code 2101876 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 0.023(2) 0.043(2) 0.046(2) 0.003(2) -0.0024(15) 0.004(2) C2 0.031(2) 0.045(2) 0.040(2) 0.007(2) 0.001(2) 0.003(2) C3 0.028(2) 0.037(2) 0.050(2) 0.003(2) -0.008(2) 0.003(2) Cl1 0.0293(7) 0.0822(11) 0.0711(10) -0.0066(6) 0.0070(6) 0.0139(8) C4 0.0293(7) 0.0822(11) 0.0711(10) -0.0066(6) 0.0070(6) 0.0139(8) Cl2 0.0561(10) 0.1008(14) 0.0424(9) 0.0051(8) 0.0052(6) -0.0009(7) C5 0.0561(10) 0.1008(14) 0.0424(9) 0.0051(8) 0.0052(6) -0.0009(7) Cl3 0.0420(8) 0.0679(10) 0.0616(9) -0.0070(7) -0.0189(6) -0.0088(7) C6 0.0420(8) 0.0679(10) 0.0616(9) -0.0070(7) -0.0189(6) -0.0088(7) 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 -0.1511(5) -0.1104(11) 0.0307(3) 0.0376(9) Uani d . 1 C C2 -0.0309(5) 0.0185(10) 0.0913(3) 0.0386(9) Uani d . 1 C C3 0.1215(5) 0.1271(10) 0.0591(3) 0.0387(9) Uani d . 1 C Cl1 -0.3370(2) -0.2509(4) 0.06995(10) 0.0607(6) Uani d P 0.849(5) Cl C4 -0.3117(2) -0.2317(4) 0.06461(10) 0.0607(6) Uani d PR 0.151(5) C Cl2 -0.0701(2) 0.0431(5) 0.20348(10) 0.0663(7) Uani d P 0.813(7) Cl C5 -0.0648(2) 0.0398(5) 0.18819(10) 0.0663(7) Uani d PR 0.187(7) C Cl3 0.2691(2) 0.2848(4) 0.13359(10) 0.0576(6) Uani d P 0.838(5) Cl C6 0.2489(2) 0.2632(4) 0.12342(10) 0.0576(6) Uani d PR 0.162(5) 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 3 120.6(4) no C1 C2 C3 . 119.2(4) no C1 C3 C2 3 120.2(4) no C2 C1 Cl1 . 119.5(3) no C3 C1 Cl1 3 119.9(3) no C1 C2 Cl2 . 120.2(3) no C3 C2 Cl2 . 120.6(3) no C2 C3 Cl3 . 119.2(3) no C1 C3 Cl3 3 120.6(3) no C3 C1 C4 3 120.0(3) no C2 C1 C4 . 119.5(3) no C1 C2 C5 . 120.2(3) no C3 C2 C5 . 120.6(3) no C1 C3 C6 3 120.6(3) no C2 C3 C6 . 119.2(4) no C4 C1 Cl1 . 0.01(14) no C5 C2 Cl2 . 0.01(15) no C6 C3 Cl3 . 0.01(12) 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 . 1.398(5) yes C2 C3 . 1.400(5) yes C3 C1 3 1.367(6) yes Cl1 C1 . 1.717(4) yes Cl2 C2 . 1.711(4) yes Cl3 C3 . 1.715(4) yes C4 C1 . 1.483(4) yes C5 C2 . 1.478(4) yes C6 C3 . 1.481(4) yes