#------------------------------------------------------------------------------ #$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $ #$Revision: 283658 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/34/9013433.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # 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_9013433 loop_ _publ_author_name 'Krivovichev, S. V.' 'Turner, R.' 'Rumsey, M.' 'Sidra, O. I.' 'Kirk, C. A.' _publ_section_title ; The crystal structure and chemistry of mereheadite ; _journal_name_full 'Mineralogical Magazine' _journal_page_first 103 _journal_page_last 117 _journal_paper_doi 10.1180/minmag.2009.073.1.103 _journal_volume 73 _journal_year 2009 _chemical_compound_source 'Merehead Quarry, Cranmore, Somerset, England' _chemical_formula_sum 'C H13 B2 Cl25 O46 Pb47' _chemical_name_mineral Mereheadite _space_group_IT_number 8 _symmetry_space_group_name_Hall 'C -2y' _symmetry_space_group_name_H-M 'C 1 m 1' _cell_angle_alpha 90 _cell_angle_beta 93.152 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 17.372 _cell_length_b 27.9419 _cell_length_c 10.6661 _cell_volume 5169.564 _database_code_amcsd 0014589 _exptl_crystal_density_diffrn 7.328 _cod_original_cell_volume 5169.563 _cod_original_formula_sum 'Pb47 Cl25 O46 C B2 H13' _cod_database_code 9013433 loop_ _space_group_symop_operation_xyz x,y,z 1/2+x,1/2+y,z x,-y,z 1/2+x,1/2-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 Pb1 0.02700 0.02100 0.02300 0.00270 0.00400 0.00240 Pb2 0.03000 0.02200 0.02300 -0.00300 0.00200 -0.00090 Pb3 0.02200 0.02100 0.02700 0.00000 0.00500 0.00020 Pb4 0.05700 0.03100 0.03100 0.00000 0.00500 0.00000 Pb5 0.02600 0.02200 0.02400 -0.00130 0.00100 -0.00240 Pb6 0.02700 0.02300 0.02300 0.00230 0.00200 0.00140 Pb7 0.02200 0.02300 0.02600 -0.00060 0.00050 0.00100 Pb8 0.02400 0.02300 0.02100 -0.00290 -0.00070 -0.00040 Pb9 0.02000 0.02000 0.02700 -0.00090 0.00200 -0.00370 Pb10 0.02900 0.02100 0.02000 -0.00210 0.00020 0.00080 Pb11 0.02200 0.02300 0.02100 -0.00270 0.00200 -0.00200 Pb12 0.02600 0.02500 0.01900 0.00000 0.00500 0.00000 Pb13 0.02400 0.02100 0.01900 0.00350 -0.00200 -0.00270 Pb14 0.02400 0.01800 0.03400 0.00000 0.00200 0.00000 Pb15 0.02300 0.02200 0.02400 -0.00400 0.00050 0.00100 Pb16 0.01900 0.02000 0.01900 0.00100 0.00010 -0.00010 Pb17 0.02200 0.02600 0.03600 -0.00170 0.00050 -0.00700 Pb18 0.02500 0.02800 0.03300 0.00070 -0.00100 -0.00600 Pb19 0.02200 0.02200 0.01500 0.00000 0.00200 0.00000 Pb20 0.01900 0.02500 0.02600 -0.00100 -0.00070 0.00000 Pb21 0.01900 0.02700 0.02400 0.00000 -0.00030 0.00000 Pb22 0.02300 0.02200 0.02700 0.00200 0.00500 0.00160 Pb23 0.02100 0.02400 0.02400 0.00000 -0.00060 0.00000 Pb24 0.02400 0.02500 0.02200 0.00130 0.00070 -0.00300 Pb25 0.02500 0.02700 0.02200 0.00000 0.00500 0.00000 Pb26 0.01800 0.02100 0.02400 0.00000 0.00500 0.00000 Pb27 0.03500 0.03000 0.02400 -0.00300 0.00400 0.00100 Pb28 0.03100 0.02900 0.03100 0.00000 0.00500 0.00000 Cl1 0.04000 0.04000 0.01900 -0.02300 -0.00500 0.00300 Cl2 0.03800 0.02800 0.06100 -0.00600 0.01000 -0.00200 Cl3 0.05300 0.03600 0.00900 0.00000 -0.01000 0.00000 Cl4 0.04000 0.02200 0.05200 0.00000 0.01500 0.00000 Cl5 0.04800 0.02600 0.05100 -0.00200 0.02000 0.00400 Cl6 0.05200 0.02400 0.04800 0.00500 0.02100 0.01500 Cl7 0.02000 0.02700 0.06100 0.00000 0.02800 0.00000 Cl8 0.04500 0.03000 0.04400 0.00000 0.03100 0.00000 Cl9 0.00900 0.01900 0.04900 0.00400 0.01300 0.00300 Cl10 0.04700 0.03600 0.01200 0.00000 -0.01000 0.00000 Cl11 0.03700 0.01500 0.01500 -0.00300 -0.00300 -0.00100 Cl12 0.05000 0.02100 0.04000 0.00700 0.01700 -0.01100 Cl13 0.04200 0.03800 0.01900 0.00000 -0.00900 0.00100 Cl14 0.04100 0.01700 0.04500 -0.00800 0.02200 -0.00400 Cl15 0.01400 0.02900 0.01900 0.00700 0.00200 0.00000 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_type_symbol _atom_site_attached_hydrogens Pb1 0.85720 0.89881 0.41340 1.00000 0.02340 Pb 0 Pb2 0.16330 0.40752 -0.20850 1.00000 0.02460 Pb 0 Pb3 -0.23370 0.20451 -0.42390 1.00000 0.02300 Pb 0 Pb4 0.95560 0.00000 0.15100 1.00000 0.03900 Pb 0 Pb5 0.05500 0.30060 -0.01080 1.00000 0.02390 Pb 0 Pb6 -0.02550 0.20338 -0.43370 1.00000 0.02450 Pb 0 Pb7 0.68420 0.90091 0.15520 1.00000 0.02380 Pb 0 Pb8 0.37280 0.19248 0.40160 1.00000 0.02270 Pb 0 Pb9 0.47550 0.10024 0.19020 1.00000 0.02230 Pb 0 Pb10 -0.11590 0.09839 -0.24800 1.00000 0.02350 Pb 0 Pb11 0.27420 0.10202 -0.41090 1.00000 0.02210 Pb 0 Pb12 0.28950 0.00000 0.27690 0.92200 0.02310 Pb 0 Pb13 -0.10900 0.30524 -0.25340 1.00000 0.02150 Pb 0 Pb14 0.18150 0.00000 0.76270 1.00000 0.02550 Pb 0 Pb15 0.00010 0.39648 -0.44000 1.00000 0.02300 Pb 0 Pb16 0.36940 0.30180 0.06060 0.92500 0.01930 Pb 0 Pb17 0.07380 0.10482 -0.02310 1.00000 0.02800 Pb 0 Pb18 0.20550 0.19920 0.13200 1.00000 0.02860 Pb 0 Pb19 0.77270 0.00000 0.60240 1.00000 0.01960 Pb 0 Pb20 0.58710 0.19535 0.34950 1.00000 0.02320 Pb 0 Pb21 -0.22150 0.00000 -0.05170 1.00000 0.02330 Pb 0 Pb22 0.16360 0.19533 -0.22870 1.00000 0.02370 Pb 0 Pb23 0.56700 0.00000 0.01020 1.00000 0.02310 Pb 0 Pb24 0.29040 0.10332 -0.06900 1.00000 0.02350 Pb 0 Pb25 0.60480 0.00000 0.35850 1.00000 0.02460 Pb 0 Pb26 0.39000 0.00000 0.76480 1.00000 0.02100 Pb 0 Pb27 0.10060 0.10703 -0.64030 1.00000 0.02930 Pb 0 Pb28 0.98680 0.00000 0.56850 1.00000 0.03000 Pb 0 Cl1 0.17200 0.19830 -0.54900 1.00000 0.03400 Cl 0 Cl2 -0.02000 0.39890 -0.12200 1.00000 0.04200 Cl 0 Cl3 0.35900 0.00000 0.04100 1.00000 0.03300 Cl 0 Cl4 0.17900 0.00000 0.45700 1.00000 0.03800 Cl 0 Cl5 0.37500 0.40140 0.07800 1.00000 0.04100 Cl 0 Cl6 0.08500 0.10320 -0.32100 1.00000 0.04000 Cl 0 Cl7 0.09700 0.50000 -0.30300 1.00000 0.03500 Cl 0 Cl8 0.76300 0.00000 0.25700 1.00000 0.03900 Cl 0 Cl9 0.39380 0.19830 0.08100 1.00000 0.02500 Cl 0 Cl10 0.97700 0.00000 0.85800 1.00000 0.03200 Cl 0 Cl11 0.06400 0.30300 -0.35100 1.00000 0.02200 Cl 0 Cl12 0.26700 0.10210 0.24700 1.00000 0.03600 Cl 0 Cl13 0.48000 0.30150 -0.12500 1.00000 0.03400 Cl 0 Cl14 0.28900 0.29810 0.29300 1.00000 0.03400 Cl 0 Cl15 0.68100 0.89730 0.46800 1.00000 0.02000 Cl 0 Pb1A 0.18700 0.00000 0.15700 0.07800 0.02000 Pb 0 Pb2A 0.47400 0.30300 0.19400 0.07500 0.01800 Pb 0 O1 -0.11100 0.35900 -0.41000 1.00000 0.01400 O 0 O2 0.27300 0.15700 -0.25000 1.00000 0.01900 O 0 O3 0.28900 0.05300 0.75700 1.00000 0.03100 O 0 O4 0.58200 0.94600 0.20600 1.00000 0.01600 O 0 O5 0.57200 0.15300 0.15400 1.00000 0.02000 O 0 O6 0.17100 0.44600 -0.02500 1.00000 0.01100 O 0 O7 -0.13300 0.25400 -0.41700 1.00000 0.02600 O 0 O8 -0.00900 0.35700 -0.62500 1.00000 0.02200 O 0 O9 -0.13900 0.15210 -0.41700 1.00000 0.01000 O 0 O10 0.17600 0.15400 -0.04200 1.00000 0.01400 O 0 O11 0.77500 0.94800 0.76600 1.00000 0.01400 O 0 O12 -0.11200 0.05000 -0.41800 1.00000 0.01800 O 0 O-H1 0.17600 0.05000 -0.04900 1.00000 0.02800 O 1 O-H2 -0.02200 0.13600 -0.61100 1.00000 0.03200 O 1 O-H3 0.47800 0.24330 0.38600 1.00000 0.00800 O 1 O-H4 0.09300 0.15700 0.18400 1.00000 0.04000 O 1 O-H5 0.06400 0.05100 0.18600 1.00000 0.03600 O 1 O-H6 0.94800 0.00000 0.35400 1.00000 0.06200 O 1 O-H7 0.58500 0.25800 0.14500 1.00000 0.02800 O 1 C 0.42400 0.00000 0.46600 1.00000 0.06900 C 0 O1A 0.47000 0.00000 0.38500 1.00000 0.06900 O 0 O1B 0.40500 0.03700 0.52500 1.00000 0.06900 O 0 B -0.27000 0.19800 -0.11600 1.00000 0.06900 B 0 O2A -0.23800 0.17300 -0.19200 1.00000 0.06900 O 0 O2B -0.28300 0.24000 -0.08500 1.00000 0.06900 O 0 O2C -0.31100 0.16700 -0.05700 1.00000 0.06900 O 0 loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 ;cod-tools version 3.8.0 Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius ; 2023-05-10T18:54:24+03:00 ;Derived atom types and hydrogen counts from atom names that follow the AMCSD naming convention (Wat == water, O-H == hydroxyl). ; loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0014589