#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/19/2101942.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_2101942 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_paper_doi 10.1107/S0108768197008331 _journal_volume 53 _journal_year 1997 _chemical_formula_sum 'Cl5 Mo' _chemical_formula_weight 273.19 _chemical_melting_point 194 _chemical_name_common 'Molybdenum Pentachloride' _chemical_name_systematic ; \b-Molybdenum Pentachloride ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 89.19(4) _cell_angle_beta 118.17(5) _cell_angle_gamma 108.85(4) _cell_formula_units_Z 2 _cell_length_a 6.716(6) _cell_length_b 9.048(9) _cell_length_c 6.074(4) _cell_measurement_reflns_used 52 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 12.5 _cell_measurement_theta_min 7.5 _cell_volume 303.7(5) _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 0.0266 _diffrn_reflns_av_sigmaI/netI 0.0418 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 2144 _diffrn_reflns_theta_max 25.05 _diffrn_reflns_theta_min 2.41 _diffrn_standards_decay_% <2 _diffrn_standards_interval_time 3 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 4.209 _exptl_absorpt_correction_T_max 0.9433 _exptl_absorpt_correction_T_min 0.6818 _exptl_absorpt_correction_type numerical _exptl_crystal_colour grey-black _exptl_crystal_density_diffrn 2.988 _exptl_crystal_description 'thin plate' _exptl_crystal_F_000 254 _exptl_crystal_size_max 0.266 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.491 _refine_diff_density_min -0.507 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 0.965 _refine_ls_goodness_of_fit_obs 1.049 _refine_ls_matrix_type full _refine_ls_number_parameters 55 _refine_ls_number_reflns 1072 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.965 _refine_ls_restrained_S_obs 1.049 _refine_ls_R_factor_all 0.0410 _refine_ls_R_factor_obs 0.0220 _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^)+(0.0179P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0462 _refine_ls_wR_factor_obs 0.0438 _reflns_number_observed 825 _reflns_number_total 1072 _reflns_observed_criterion >2sigma(I) _cod_data_source_file jz0002.cif _cod_data_source_block bmocl5 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(0.0179P)^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^)+(0.0179P)^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_formula_sum 'Mo Cl5' _cod_database_code 2101942 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mo 0.0195(2) 0.0196(2) 0.0193(2) 0.00740(13) 0.00859(14) 0.00382(13) Cl1 0.0221(5) 0.0229(5) 0.0269(6) 0.0082(4) 0.0140(4) 0.0025(4) Cl2 0.0317(6) 0.0366(7) 0.0212(6) 0.0148(5) 0.0090(5) 0.0076(5) Cl3 0.0352(6) 0.0347(7) 0.0226(6) 0.0145(5) 0.0120(5) 0.0107(5) Cl4 0.0250(6) 0.0329(7) 0.0443(7) 0.0059(5) 0.0192(5) 0.0085(6) Cl5 0.0376(7) 0.0263(7) 0.0372(7) 0.0148(5) 0.0148(6) -0.0006(5) 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 Mo 0.71329(7) 0.71659(5) 0.61106(7) 0.01982(11) Uani d 1 Mo Cl1 0.3066(2) 0.54412(13) 0.5570(2) 0.0231(2) Uani d 1 Cl Cl2 0.8656(2) 0.64142(15) 0.9925(2) 0.0309(3) Uani d 1 Cl Cl3 0.4981(2) 0.73710(14) 0.2012(2) 0.0313(3) Uani d 1 Cl Cl4 1.0757(2) 0.83926(14) 0.6408(2) 0.0344(3) Uani d 1 Cl Cl5 0.6888(2) 0.93418(14) 0.7550(2) 0.0343(3) 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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Cl4 Mo Cl2 . . 94.47(8) no Cl4 Mo Cl5 . . 95.90(8) yes Cl2 Mo Cl5 . . 94.03(8) no Cl4 Mo Cl3 . . 95.03(8) no Cl2 Mo Cl3 . . 167.21(4) yes Cl5 Mo Cl3 . . 93.48(7) no Cl4 Mo Cl1 . 2_666 90.63(7) yes Cl2 Mo Cl1 . 2_666 85.70(7) no Cl5 Mo Cl1 . 2_666 173.47(4) no Cl3 Mo Cl1 . 2_666 85.66(7) no Cl4 Mo Cl1 . . 172.27(5) no Cl2 Mo Cl1 . . 84.76(8) no Cl5 Mo Cl1 . . 91.84(8) yes Cl3 Mo Cl1 . . 84.67(8) no Cl1 Mo Cl1 2_666 . 81.64(7) yes Mo Cl1 Mo 2_666 . 98.36(7) 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 Mo Cl4 . 2.244(2) yes Mo Cl2 . 2.246(2) yes Mo Cl5 . 2.250(2) yes Mo Cl3 . 2.255(2) yes Mo Cl1 2_666 2.522(3) yes Mo Cl1 . 2.533(3) yes Cl1 Mo 2_666 2.522(3) yes Mo Mo 2_666 3.825(4) yes