#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2101944.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_2101944 loop_ _publ_author_name 'Beck, J.' 'Wolf, F.' _publ_section_title ; Three New Polymorphic Forms of Molybdenum Pentachloride ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 895 _journal_page_last 903 _journal_volume 53 _journal_year 1997 _chemical_formula_sum 'Cl10 Mo2' _chemical_formula_weight 546.38 _chemical_melting_point 194 _chemical_name_common 'Molybdenum Pentachloride' _chemical_name_systematic ; \d-Molybdenum Pentachloride ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 108.879(5) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.4682(7) _cell_length_b 11.7496(9) _cell_length_c 12.1619(11) _cell_measurement_reflns_used 62 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 15.5 _cell_measurement_theta_min 9.5 _cell_volume 1280.20(18) _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1985)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'STOE AED2' _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 0.0247 _diffrn_reflns_av_sigmaI/netI 0.0298 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 7653 _diffrn_reflns_theta_max 30.03 _diffrn_reflns_theta_min 2.27 _diffrn_standards_decay_% 12 _diffrn_standards_interval_time 3 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 3.993 _exptl_absorpt_correction_T_max 0.7407 _exptl_absorpt_correction_T_min 0.4672 _exptl_absorpt_correction_type numerical _exptl_crystal_colour black _exptl_crystal_density_diffrn 2.835 _exptl_crystal_description plate _exptl_crystal_F_000 1016 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.11 _refine_diff_density_max 1.460 _refine_diff_density_min -0.856 _refine_ls_extinction_coef 0.0045(4) _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_all 1.038 _refine_ls_goodness_of_fit_obs 1.047 _refine_ls_matrix_type full _refine_ls_number_parameters 110 _refine_ls_number_reflns 3749 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.050 _refine_ls_restrained_S_obs 1.047 _refine_ls_R_factor_all 0.0629 _refine_ls_R_factor_obs 0.0359 _refine_ls_shift/esd_max 0.013 _refine_ls_shift/esd_mean 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+4.1139P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.1188 _refine_ls_wR_factor_obs 0.0987 _reflns_number_observed 2629 _reflns_number_total 3755 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file jz0002.cif _[local]_cod_data_source_block dmocl5 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _[local]_cod_chemical_formula_sum_orig 'Mo2 Cl10' _cod_original_cell_volume 1280.2(2) _cod_database_code 2101944 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 Mo1 0.0261(2) 0.0296(2) 0.0257(2) -0.0009(2) 0.0082(2) 0.00144(15) Mo2 0.0234(2) 0.0299(2) 0.0250(2) -0.00028(15) 0.00778(15) 0.00154(15) Cl1 0.0348(6) 0.0365(6) 0.0378(6) -0.0004(5) 0.0112(5) -0.0076(5) Cl2 0.0484(8) 0.0543(8) 0.0429(7) 0.0033(7) 0.0167(6) 0.0147(6) Cl3 0.0484(8) 0.0497(8) 0.0436(8) 0.0000(6) 0.0177(7) 0.0101(6) Cl4 0.0446(8) 0.0562(9) 0.0516(9) -0.0110(7) 0.0072(7) -0.0119(7) Cl5 0.0444(8) 0.0505(8) 0.0630(10) 0.0090(6) 0.0233(7) -0.0013(7) Cl6 0.0370(6) 0.0355(6) 0.0385(7) -0.0006(5) 0.0124(5) -0.0073(5) Cl7 0.0483(8) 0.0547(9) 0.0459(8) -0.0017(7) 0.0183(7) 0.0123(7) Cl8 0.0476(8) 0.0565(9) 0.0402(7) 0.0032(7) 0.0142(6) 0.0124(6) Cl9 0.0417(8) 0.0531(8) 0.0627(10) 0.0073(7) 0.0232(7) -0.0028(7) Cl10 0.0438(8) 0.0618(9) 0.0534(9) -0.0128(7) 0.0063(7) -0.0122(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_occupancy _atom_site_type_symbol Mo1 -0.12386(4) 0.12898(3) 0.18541(3) 0.02719(12) Uani d 1 Mo Mo2 0.30982(4) 0.12463(3) 0.29423(3) 0.02611(12) Uani d 1 Mo Cl1 0.09130(15) 0.01230(11) 0.16099(12) 0.0365(3) Uani d 1 Cl Cl2 -0.0965(2) 0.24038(14) 0.04016(14) 0.0481(3) Uani d 1 Cl Cl3 -0.1001(2) 0.01724(14) 0.34388(13) 0.0465(3) Uani d 1 Cl Cl4 -0.2927(2) 0.01144(14) 0.06188(15) 0.0528(4) Uani d 1 Cl Cl5 -0.2890(2) 0.24767(14) 0.2246(2) 0.0512(4) Uani d 1 Cl Cl6 0.0947(2) 0.24173(11) 0.31871(12) 0.0369(3) Uani d 1 Cl Cl7 0.2883(2) 0.23797(14) 0.13689(14) 0.0489(4) Uani d 1 Cl Cl8 0.2833(2) 0.01448(14) 0.44113(13) 0.0481(4) Uani d 1 Cl Cl9 0.4740(2) 0.00253(14) 0.2547(2) 0.0510(4) Uani d 1 Cl Cl10 0.4805(2) 0.2420(2) 0.4178(2) 0.0552(4) 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 Mo Mo -1.6832 0.6857 '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_publ_flag Cl5 Mo1 Cl4 97.34(6) yes Cl5 Mo1 Cl2 93.96(6) no Cl4 Mo1 Cl2 93.93(6) no Cl5 Mo1 Cl3 93.58(6) no Cl4 Mo1 Cl3 93.71(6) no Cl2 Mo1 Cl3 168.50(6) yes Cl5 Mo1 Cl6 91.14(6) yes Cl4 Mo1 Cl6 171.51(6) no Cl2 Mo1 Cl6 85.53(6) no Cl3 Mo1 Cl6 85.65(5) no Cl5 Mo1 Cl1 171.86(6) no Cl4 Mo1 Cl1 90.80(5) yes Cl2 Mo1 Cl1 85.60(5) no Cl3 Mo1 Cl1 85.70(5) no Cl6 Mo1 Cl1 80.72(4) yes Mo1 Cl1 Mo2 99.35(5) yes Cl7 Mo2 Cl9 94.13(6) no Cl7 Mo2 Cl10 92.96(7) no Cl9 Mo2 Cl10 97.66(7) yes Cl7 Mo2 Cl8 169.14(6) yes Cl9 Mo2 Cl8 93.65(6) no Cl10 Mo2 Cl8 93.49(6) no Cl7 Mo2 Cl1 86.29(5) no Cl9 Mo2 Cl1 90.50(5) yes Cl10 Mo2 Cl1 171.84(6) no Cl8 Mo2 Cl1 86.08(5) no Cl7 Mo2 Cl6 85.71(6) no Cl9 Mo2 Cl6 171.22(6) no Cl10 Mo2 Cl6 91.11(6) yes Cl8 Mo2 Cl6 85.44(5) no Cl1 Mo2 Cl6 80.73(4) yes Mo1 Cl6 Mo2 99.20(5) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Mo1 Cl5 2.259(2) yes Mo1 Cl4 2.273(2) yes Mo1 Cl2 2.2796(15) yes Mo1 Cl3 2.282(2) yes Mo1 Cl6 2.5486(14) yes Mo1 Cl1 2.5513(14) yes Mo2 Cl7 2.286(2) yes Mo2 Cl9 2.279(2) yes Mo2 Cl10 2.280(2) yes Mo2 Cl8 2.2848(15) yes Mo2 Cl1 2.5454(14) yes Mo2 Cl6 2.5537(14) yes Mo1 Mo2 3.8860(10) yes