#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/19/2101943.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_2101943 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 ; \g-Molybdenum Pentachloride ; _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 11.700(9) _cell_length_b 17.874(10) _cell_length_c 6.085(3) _cell_measurement_reflns_used 200 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.5 _cell_measurement_theta_min 4.5 _cell_volume 1272.5(14) _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1985)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'STOE IPDS' _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 0.0252 _diffrn_reflns_av_sigmaI/netI 0.0129 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 8667 _diffrn_reflns_theta_max 28.20 _diffrn_reflns_theta_min 5.74 _diffrn_standards_decay_% <2 _exptl_absorpt_coefficient_mu 4.017 _exptl_absorpt_correction_T_max 0.7711 _exptl_absorpt_correction_T_min 0.4009 _exptl_absorpt_correction_type numerical _exptl_crystal_colour black _exptl_crystal_density_diffrn 2.852 _exptl_crystal_description plate _exptl_crystal_F_000 1016 _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.11 _refine_diff_density_max 0.798 _refine_diff_density_min -0.613 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.147 _refine_ls_goodness_of_fit_obs 1.203 _refine_ls_matrix_type full _refine_ls_number_parameters 58 _refine_ls_number_reflns 1511 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.147 _refine_ls_restrained_S_obs 1.203 _refine_ls_R_factor_all 0.0466 _refine_ls_R_factor_obs 0.0400 _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^)+(0.0590P)^2^+5.9315P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1259 _refine_ls_wR_factor_obs 0.1211 _reflns_number_observed 1280 _reflns_number_total 1511 _reflns_observed_criterion >2sigma(I) _cod_data_source_file jz0002.cif _cod_data_source_block cmocl5 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+5.9315P] 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^)+(0.0590P)^2^+5.9315P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M ' P n m a' _cod_original_formula_sum 'Mo Cl5' _cod_database_code 2101943 _cod_database_fobs_code 2101943 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 0.0309(3) 0.0264(3) 0.0270(3) -0.0001(2) -0.00068(14) -0.00005(14) Cl1 0.0378(10) 0.0401(10) 0.0395(11) 0.000 0.0086(7) 0.000 Cl2 0.0483(9) 0.0514(9) 0.0446(9) -0.0024(7) -0.0088(6) -0.0011(6) Cl3 0.0525(9) 0.0506(9) 0.0431(9) 0.0015(7) -0.0086(6) 0.0010(6) Cl4 0.0629(11) 0.0456(9) 0.0587(11) -0.0138(8) 0.0075(7) 0.0093(7) Cl5 0.0616(10) 0.0459(9) 0.0589(10) 0.0134(8) 0.0037(7) -0.0109(7) Cl6 0.0363(9) 0.0368(9) 0.0391(10) 0.000 0.0067(7) 0.000 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 Mo 0.12469(4) 0.35843(2) 0.09031(7) 0.0281(2) Uani d . 1 Mo Cl1 0.2348(2) 0.2500 -0.0801(3) 0.0391(4) Uani d S 1 Cl Cl2 0.24509(15) 0.34571(10) 0.3813(3) 0.0481(4) Uani d . 1 Cl Cl3 0.00228(14) 0.34617(9) -0.1982(3) 0.0487(4) Uani d . 1 Cl Cl4 0.2395(2) 0.44145(10) -0.0857(3) 0.0557(5) Uani d . 1 Cl Cl5 0.0123(2) 0.44280(9) 0.2660(3) 0.0554(4) Uani d . 1 Cl Cl6 0.0148(2) 0.2500 0.2601(3) 0.0374(4) Uani d S 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 Cl5 Mo Cl4 . . 97.52(8) yes Cl5 Mo Cl2 . . 93.37(8) no Cl4 Mo Cl2 . . 93.79(8) no Cl5 Mo Cl3 . . 93.59(8) no Cl4 Mo Cl3 . . 94.09(8) no Cl2 Mo Cl3 . . 168.71(7) yes Cl5 Mo Cl6 . . 91.27(7) yes Cl4 Mo Cl6 . . 171.21(6) no Cl2 Mo Cl6 . . 85.45(7) no Cl3 Mo Cl6 . . 85.52(7) no Cl5 Mo Cl1 . . 172.14(6) no Cl4 Mo Cl1 . . 90.34(8) yes Cl2 Mo Cl1 . . 85.84(8) no Cl3 Mo Cl1 . . 86.05(7) no Cl6 Mo Cl1 . . 80.87(6) yes Mo Cl1 Mo 1_565 . 99.04(8) yes Mo Cl6 Mo . 1_565 99.21(8) 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 Cl5 . 2.269(2) yes Mo Cl4 . 2.270(2) yes Mo Cl2 . 2.274(2) yes Mo Cl3 . 2.276(2) yes Mo Cl6 . 2.545(2) yes Mo Cl1 . 2.548(2) yes Mo Mo 1_565 3.876(2) yes