#------------------------------------------------------------------------------ #$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/31/75/4317526.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_4317526 loop_ _publ_author_name 'Jean Galy' 'Ren\'ee Enjalbert' 'Pierre Lecante' 'Andrzej Burian' _publ_section_title ; AsCl3: From the Crystalline to the Liquid State. XRD (176 < T(K) < 250) and WAXS (295 K) Studies ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 693 _journal_page_last 698 _journal_paper_doi 10.1021/ic0102788 _journal_volume 41 _journal_year 2002 _chemical_compound_source 'Sigma-Aldrich Company' _chemical_formula_structural 'As Cl3' _chemical_formula_sum 'As Cl3' _chemical_formula_weight 181.27 _chemical_melting_point 257 _chemical_name_common 'arsenic trichloride' _chemical_name_systematic ; ? ; _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_sites_solution_primary 'heavy-atom method' _atom_sites_solution_secondary difmap _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.475(3) _cell_length_b 11.331(2) _cell_length_c 4.2964(8) _cell_measurement_reflns_used 25 _cell_measurement_temperature 221(3) _cell_measurement_theta_max 25.3 _cell_measurement_theta_min 3.6 _cell_volume 461.27(19) _computing_cell_refinement 'CAD4-Express (Enraf-Nonius, 1993)' _computing_data_collection 'CAD4-Express (Enraf-Nonius, 1993)' _computing_data_reduction 'CADAK (Savariault, 1991)' _computing_molecular_graphics 'ORTEP III (Burnett,Johnson, 1998)' _computing_publication_material 'SHELXL-96 (Sheldrick, 1996)' _computing_structure_refinement 'SHELXL-96 (Sheldrick, 1996)' _computing_structure_solution 'SHELXS-96 (Sheldrick, 1990)' _diffrn_measurement_device 'CAD4 Enraf-Nonius' _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 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0438 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 616 _diffrn_reflns_theta_max 34.84 _diffrn_reflns_theta_min 2.80 _exptl_absorpt_coefficient_mu 8.892 _exptl_absorpt_correction_T_max 0.15 _exptl_absorpt_correction_T_min 0.12 _exptl_absorpt_correction_type cylinder _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.610 _exptl_crystal_description cylinder _exptl_crystal_F_000 336 _exptl_crystal_size_max 0.7 _exptl_crystal_size_min 0.3 _refine_diff_density_max 0.678 _refine_diff_density_min -0.579 _refine_diff_density_rms 0.136 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.18(5) _refine_ls_extinction_coef 0.017(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_all 1.082 _refine_ls_goodness_of_fit_obs 1.097 _refine_ls_matrix_type full _refine_ls_number_parameters 38 _refine_ls_number_reflns 616 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.082 _refine_ls_restrained_S_obs 1.097 _refine_ls_R_factor_all 0.0397 _refine_ls_R_factor_obs 0.0379 _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^)+(0.0468P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0933 _refine_ls_wR_factor_obs 0.0925 _reflns_number_observed 590 _reflns_number_total 616 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file ic0102788.cif _[local]_cod_data_source_block shelxl _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value '257K' was changed to '257' - the value should be numeric and without a unit designator. Automatic conversion script Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana The following automatic conversions were performed: '_exptl_absorpt_correction_type' tag value 'cylindrical' was replaced with 'cylinder' value. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(0.0468P)^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^)+(0.0468P)^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_database_code 4317526 _cod_database_fobs_code 4317526 #BEGIN Tags that were not found in dictionaries: _diffrn_temperature 221(3) #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 As 0.0486(5) 0.0440(4) 0.0249(3) 0.0003(4) -0.0003(6) 0.0015(4) Cl1 0.0532(11) 0.0310(8) 0.0611(12) 0.0020(9) 0.0052(16) 0.0028(10) Cl2 0.0464(10) 0.0409(10) 0.0596(14) 0.0006(14) 0.0025(12) 0.0126(10) Cl3 0.0443(11) 0.0448(10) 0.0613(14) 0.0041(15) -0.0018(13) -0.0069(10) loop_ _atom_site_label _atom_site_type_symbol _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_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group As As 0.30111(9) 0.28781(6) 0.48785(17) 0.0391(3) Uani 1 d . . Cl1 Cl 0.2964(2) 0.12378(15) 0.2327(6) 0.0484(5) Uani 1 d . . Cl2 Cl 0.1349(2) 0.37895(17) 0.2404(8) 0.0490(6) Uani 1 d . . Cl3 Cl 0.4778(2) 0.36768(18) 0.2486(8) 0.0502(6) Uani 1 d . . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source As As 0.0499 2.0058 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl1 As Cl2 98.42(10) . . ? Cl1 As Cl3 97.76(10) . . ? Cl2 As Cl3 97.49(9) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag As Cl1 2.158(2) . ? As Cl2 2.163(3) . ? As Cl3 2.163(3) . ?