#------------------------------------------------------------------------------ #$Date: 2015-01-23 14:30:19 +0200 (Fri, 23 Jan 2015) $ #$Revision: 130086 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/24/2012488.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_2012488 loop_ _publ_author_name 'Klein, W.' 'Curda, J.' 'Friese, K.' 'Jansen, M.' _publ_section_title ; Dilead mercury chromate(VI), Pb~2~HgCrO~6~ ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i23 _journal_page_last i24 _journal_paper_doi 10.1107/S010827010102087X _journal_volume 58 _journal_year 2002 _chemical_formula_iupac 'Pb2 Hg Cr O6' _chemical_formula_structural 'Pb2 (Hg O2) (Cr O4)' _chemical_formula_sum 'Cr Hg O6 Pb2' _chemical_formula_weight 762.98 _chemical_name_systematic ; Dilead mercury chromate(VI) ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens none _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 91.82(3) _cell_angle_beta 92.17(3) _cell_angle_gamma 111.33(3) _cell_formula_units_Z 2 _cell_length_a 6.505(2) _cell_length_b 7.201(3) _cell_length_c 7.605(3) _cell_measurement_reflns_used 8070 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 24.5 _cell_measurement_theta_min 2.6 _cell_volume 331.2(2) _computing_cell_refinement X-AREA _computing_data_collection 'X-AREA (Stoe & Cie, 2001)' _computing_data_reduction 'X-RED (Stoe & Cie, 2001)' _computing_molecular_graphics 'DIAMOND (Brandenburg, 1998-2000)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .995 _diffrn_measured_fraction_theta_max .995 _diffrn_measurement_device_type 'Stoe IPDS II' _diffrn_measurement_method 'image plate' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71069 _diffrn_reflns_av_R_equivalents .070 _diffrn_reflns_av_sigmaI/netI .069 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 3475 _diffrn_reflns_theta_full 29.54 _diffrn_reflns_theta_max 29.54 _diffrn_reflns_theta_min 2.68 _diffrn_standards_decay_% 0 _exptl_absorpt_coefficient_mu 75.347 _exptl_absorpt_correction_T_max .081 _exptl_absorpt_correction_T_min .011 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details '(Coppens, 1970)' _exptl_crystal_colour red _exptl_crystal_density_diffrn 7.651 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description prismatic _exptl_crystal_F_000 632 _exptl_crystal_size_max .20 _exptl_crystal_size_mid .05 _exptl_crystal_size_min .02 _refine_diff_density_max 3.68 _refine_diff_density_min -3.30 _refine_ls_extinction_coef .0073(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref .973 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 92 _refine_ls_number_reflns 1838 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all .973 _refine_ls_R_factor_all .053 _refine_ls_R_factor_gt .049 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0857P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt .123 _refine_ls_wR_factor_ref .127 _reflns_number_gt 1583 _reflns_number_total 1838 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file br1350.cif _[local]_cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_database_code 2012488 _cod_database_fobs_code 2012488 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Hg1 .68673(8) .70067(9) .63551(7) .03091(19) Uani d . 1 . . Hg Pb1 -.21924(9) .25922(8) .13343(8) .0320(2) Uani d . 1 . . Pb Pb2 .17992(9) .74491(8) .39612(7) .0317(2) Uani d . 1 . . Pb Cr1 .7086(4) .7665(4) .1477(3) .0301(5) Uani d . 1 . . Cr O1 .463(2) .6478(18) .2086(19) .049(3) Uani d . 1 . . O O2 .0538(16) .3898(15) .3672(14) .031(2) Uani d . 1 . . O O3 .844(2) .9460(17) .2982(15) .039(2) Uani d . 1 . . O O4 .4134(16) .7651(17) .6257(14) .035(2) Uani d . 1 . . O O5 -.1528(19) .6160(18) .1271(16) .042(3) Uani d . 1 . . O O6 .686(2) .8686(18) -.0350(15) .042(3) Uani d . 1 . . 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 Hg1 .0240(3) .0354(3) .0366(3) .0149(2) .0000(2) .0017(2) Pb1 .0300(3) .0332(3) .0344(3) .0134(2) .0011(2) .0004(2) Pb2 .0265(3) .0341(3) .0364(3) .0136(2) -.0018(2) .0036(2) Cr1 .0287(11) .0302(10) .0339(12) .0138(8) -.0007(9) .0015(9) O1 .037(6) .036(5) .068(8) .007(5) .009(6) .010(5) O2 .021(4) .034(5) .043(5) .018(4) -.005(4) -.002(4) O3 .044(6) .035(5) .043(6) .020(5) .000(5) .000(4) O4 .021(5) .054(6) .040(5) .026(4) -.004(4) .002(5) O5 .028(5) .043(6) .049(7) .008(4) -.009(5) -.007(5) O6 .052(7) .043(6) .036(6) .024(5) .002(5) .007(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cr Cr .3209 .6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pb Pb -3.3944 10.1111 '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 O4 Hg1 O2 . 2_666 174.5(4) y O4 Pb1 O2 2_566 . 75.7(4) y O4 Pb1 O5 2_566 . 90.6(4) y O2 Pb1 O5 . . 78.9(3) y O4 Pb2 O2 . . 93.6(4) y O4 Pb2 O2 . 2_566 75.4(4) y O2 Pb2 O2 . 2_566 71.5(4) y O4 Pb2 O1 . . 85.2(4) ? O2 Pb2 O1 . . 72.0(4) ? O2 Pb2 O1 2_566 . 137.1(3) ? O1 Cr1 O6 . . 107.5(7) y O1 Cr1 O5 . 1_655 111.0(6) y O6 Cr1 O5 . 1_655 112.2(6) y O1 Cr1 O3 . . 109.5(7) y O6 Cr1 O3 . . 108.5(6) y O5 Cr1 O3 1_655 . 108.0(5) y Cr1 O1 Pb2 . . 134.6(7) ? Hg1 O2 Pb1 2_666 . 116.2(5) ? Hg1 O2 Pb2 2_666 . 110.3(4) ? Pb1 O2 Pb2 . . 111.8(4) ? Hg1 O2 Pb2 2_666 2_566 112.1(4) ? Pb1 O2 Pb2 . 2_566 97.2(4) ? Pb2 O2 Pb2 . 2_566 108.5(4) ? Hg1 O4 Pb2 . . 129.4(5) ? Hg1 O4 Pb1 . 2_566 119.8(5) ? Pb2 O4 Pb1 . 2_566 106.2(4) ? Cr1 O5 Pb1 1_455 . 138.9(6) ? 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 Hg1 O4 . 1.993(9) y Hg1 O2 2_666 2.019(9) y Hg1 O1 2_666 2.673(9) y Hg1 O6 1_556 2.749(9) y Hg1 O3 . 3.150(9) y Hg1 O3 2_776 3.193(9) y Hg1 O1 . 3.459(9) y Pb1 O4 2_566 2.240(11) y Pb1 O2 . 2.375(10) y Pb1 O5 . 2.448(12) y Pb1 O3 1_445 2.765(12) y Pb1 O6 2_565 2.893(12) y Pb1 O6 1_445 2.895(12) y Pb1 O5 2_565 3.080(12) y Pb1 O1 2_565 3.209(12) y Pb1 Pb2 2_566 3.5791(16) ? Pb2 O4 . 2.236(9) y Pb2 O2 . 2.384(10) y Pb2 O2 2_566 2.395(11) y Pb2 O1 . 2.642(14) y Pb2 O5 . 2.795(14) y Pb2 O3 1_455 3.109(14) y Pb2 O3 2_676 3.215(14) y Pb2 O4 2_676 3.571(14) y Pb2 Pb1 2_566 3.5791(16) ? Cr1 O1 . 1.609(12) y Cr1 O6 . 1.619(11) y Cr1 O5 1_655 1.650(13) y Cr1 O3 . 1.661(12) y O2 Hg1 2_666 2.019(9) ? O2 Pb2 2_566 2.395(11) ? O4 Pb1 2_566 2.240(11) ? O5 Cr1 1_455 1.650(13) ?