#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/06/2000639.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_2000639 loop_ _publ_author_name 'Fl\"orke, U.' 'Haupt, H.-J.' _publ_contact_author ; Dr Ulrich Fl\"orke Anorganische und Analytische Chemie Universit\"at-GH Paderborn Warburgerstr. 100 D-4790 Paderborn, FRG ; _publ_section_title ; A new modification of Hg[Mn(CO)~5~]~2~ ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1709 _journal_page_last 1710 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety Hg[Mn(CO)~5]~2 _chemical_formula_sum 'C10 Hg Mn2 O10' _chemical_formula_weight 590.6 _chemical_name_systematic ; Bis-(pentacarbonylmanganese)-mercury ; _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_type_scat_source 'SHELXTL-PLUS (Sheldrick 1990)' _cell_angle_alpha 90.00 _cell_angle_beta 95.890(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 6.4620(10) _cell_length_b 6.2780(10) _cell_length_c 18.720(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 18 _cell_measurement_theta_min 8 _cell_volume 755.4(2) _diffrn_measurement_device 'Siemens R3m/V diffractometer' _diffrn_measurement_method \w--2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Molybdenum K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.019 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 3934 _diffrn_reflns_theta_max 27.5 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 400 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 11.76 _exptl_absorpt_correction_T_max 0.41 _exptl_absorpt_correction_T_min 0.14 _exptl_absorpt_correction_type 'empirical via \y-scans' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.596 _exptl_crystal_description prism _exptl_crystal_F_000 540 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.85 _refine_diff_density_min -0.88 _refine_ls_goodness_of_fit_obs 1.543 _refine_ls_matrix_type full _refine_ls_number_parameters 107 _refine_ls_number_reflns 1491 _refine_ls_R_factor_obs 0.027 _refine_ls_shift/esd_max 0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 'calc w=1/[\S^2^(F)+0.0001F^2^]' _refine_ls_wR_factor_obs 0.029 _reflns_number_observed 1491 _reflns_number_total 1749 _reflns_observed_criterion F>4\s(F) _[local]_cod_data_source_file na1007.cif _[local]_cod_data_source_block m321 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_original_cell_volume 755.4 _cod_database_code 2000639 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_type_symbol Hg1 0.0000 0.0000 0.0000 0.0440(10) Uani Hg Mn1 0.81450(10) 0.15100(10) 0.88000(10) 0.0400(10) Uani Mn C1 0.6810(8) 0.2585(10) 0.7969(3) 0.058(3) Uani C O1 0.5967(8) 0.3256(9) 0.7458(3) 0.086(3) Uani O C2 0.7599(9) 0.3781(10) 0.9364(3) 0.056(3) Uani C O2 0.7271(9) 0.5218(7) 0.9720(3) 0.085(4) Uani O C3 1.0673(8) 0.2717(9) 0.8676(3) 0.054(3) Uani C O3 1.2240(6) 0.3474(8) 0.8584(3) 0.076(3) Uani O C4 0.8944(9) -0.1007(11) 0.8390(3) 0.058(4) Uani C O4 0.9455(8) -0.2528(8) 0.8135(3) 0.083(3) Uani O C5 0.5827(8) 0.0083(9) 0.9062(3) 0.049(3) Uani C O5 0.4400(7) -0.0809(8) 0.9212(3) 0.066(3) Uani O 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 _atom_site_aniso_type_symbol Hg1 0.0420(10) 0.0560(10) 0.0360(10) 0.0070(10) -0.0030(10) 0.0040(10) Hg Mn1 0.0380(10) 0.0490(10) 0.0350(10) 0.0060(10) 0.0000(10) 0.0050(10) Mn C1 0.054(3) 0.075(4) 0.049(3) 0.007(3) 0.006(3) 0.012(3) C O1 0.086(3) 0.125(4) 0.058(3) 0.033(3) -0.012(2) 0.023(3) O C2 0.055(3) 0.060(4) 0.054(3) -0.003(3) -0.002(3) 0.002(3) C O2 0.094(4) 0.073(3) 0.091(4) -0.023(3) 0.015(3) 0.008(3) O C3 0.047(3) 0.063(3) 0.054(3) 0.010(3) 0.001(2) 0.012(3) C O3 0.053(2) 0.089(3) 0.095(4) 0.018(3) 0.011(2) -0.004(2) O C4 0.065(3) 0.060(4) 0.052(3) 0.008(3) 0.013(3) 0.006(3) C O4 0.104(4) 0.068(3) 0.082(4) -0.011(3) 0.024(3) 0.017(3) O C5 0.049(3) 0.063(3) 0.038(2) -0.001(3) 0.000(2) 0.011(3) C O5 0.050(2) 0.085(3) 0.069(3) 0.004(3) 0.009(2) -0.009(2) O loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Hg1 Mn1 2.6140(10) yes Mn1 C1 1.829(6) yes Mn1 C2 1.830(6) yes Mn1 C3 1.837(5) yes Mn1 C4 1.853(6) yes Mn1 C5 1.855(5) yes C1 O1 1.133(8) no C2 O2 1.154(8) no C3 O3 1.147(6) no C4 O4 1.131(8) no C5 O5 1.138(7) no 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 Mn1 Hg1 Mn1a 180.0 yes Hg1 Mn1 C1 179.0(2) yes Hg1 Mn1 C2 83.4(2) yes Hg1 Mn1 C3 85.6(2) yes Hg1 Mn1 C4 85.6(2) yes Hg1 Mn1 C5 84.8(2) yes C1 Mn1 C2 95.8(3) no C1 Mn1 C3 95.1(3) no C1 Mn1 C4 95.2(3) no C1 Mn1 C5 94.6(2) no C2 Mn1 C3 88.7(3) no C2 Mn1 C4 169.0(3) no C2 Mn1 C5 90.8(2) no C3 Mn1 C4 90.6(3) no C3 Mn1 C5 170.3(3) no C4 Mn1 C5 88.0(2) no Mn1 C1 O1 180.0(9) no Mn1 C2 O2 180.0(9) no Mn1 C3 O3 178.6(5) no Mn1 C4 O4 178.9(5) no Mn1 C5 O5 178.8(5) no