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| ####################################################################### | ||
| # | ||
| # Cambridge Crystallographic Data Centre | ||
| # CCDC | ||
| # | ||
| ####################################################################### | ||
| # | ||
| # If this CIF has been generated from an entry in the Cambridge | ||
| # Structural Database, then it will include bibliographic, chemical, | ||
| # crystal, experimental, refinement or atomic coordinate data resulting | ||
| # from the CCDC's data processing and validation procedures. | ||
| # | ||
| ####################################################################### | ||
|
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| data_BACZUB | ||
| _symmetry_cell_setting triclinic | ||
| _symmetry_space_group_name_H-M 'P -1' | ||
| _symmetry_Int_Tables_number 2 | ||
| _space_group_name_Hall '-P 1' | ||
| loop_ | ||
| _symmetry_equiv_pos_site_id | ||
| _symmetry_equiv_pos_as_xyz | ||
| 1 x,y,z | ||
| 2 -x,-y,-z | ||
| _cell_length_a 7.378(2) | ||
| _cell_length_b 9.7490(10) | ||
| _cell_length_c 10.942(2) | ||
| _cell_angle_alpha 91.340(10) | ||
| _cell_angle_beta 96.05(2) | ||
| _cell_angle_gamma 107.230(10) | ||
| _cell_volume 746.295 | ||
| loop_ | ||
| _atom_site_label | ||
| _atom_site_type_symbol | ||
| _atom_site_fract_x | ||
| _atom_site_fract_y | ||
| _atom_site_fract_z | ||
| Hg1 Hg 0.06316(6) 0.26845(5) 0.49337(4) | ||
| Fe1 Fe 0.1366(2) 0.28772(15) 0.16436(14) | ||
| Cl1 Cl 0.1713(5) 0.2942(3) 0.6999(3) | ||
| C1 C 0.355(2) 0.4725(14) 0.1444(14) | ||
| H1 H 0.3479 0.5656 0.1563 | ||
| C2 C 0.300(3) 0.393(2) 0.0336(15) | ||
| H2 H 0.2505 0.4211 -0.0399 | ||
| C3 C 0.332(3) 0.263(2) 0.053(2) | ||
| H3 H 0.31 0.1875 -0.006 | ||
| C4 C 0.409(2) 0.263(2) 0.183(2) | ||
| H4 H 0.4427 0.189 0.2214 | ||
| C5 C 0.4205(16) 0.3973(19) 0.2356(15) | ||
| H5 H 0.4643 0.43 0.317 | ||
| C6 C -0.0298(15) 0.2421(13) 0.3094(11) | ||
| C7 C -0.0838(18) 0.3391(17) 0.2342(12) | ||
| H6 H -0.0799 0.4316 0.2601 | ||
| C8 C -0.1465(19) 0.2774(17) 0.1107(14) | ||
| H7 H -0.19 0.3203 0.0434 | ||
| C9 C -0.1281(18) 0.1392(16) 0.1137(14) | ||
| H8 H -0.1586 0.0726 0.0467 | ||
| C10 C -0.0556(18) 0.1150(14) 0.2347(11) | ||
| H9 H -0.0299 0.0316 0.26 | ||
| Hg1 Hg 0.93684(6) 0.73155(5) 0.50663(4) | ||
| Fe1 Fe 0.8634(2) 0.71228(15) 0.83564(14) | ||
| Cl1 Cl 0.8287(5) 0.7058(3) 0.3001(3) | ||
| C1 C 0.645(2) 0.5275(14) 0.8556(14) | ||
| H1 H 0.6521 0.4344 0.8437 | ||
| C2 C 0.700(3) 0.607(2) 0.9664(15) | ||
| H2 H 0.7495 0.5789 1.0399 | ||
| C3 C 0.668(3) 0.737(2) 0.947(2) | ||
| H3 H 0.69 0.8125 1.006 | ||
| C4 C 0.591(2) 0.737(2) 0.817(2) | ||
| H4 H 0.5573 0.811 0.7786 | ||
| C5 C 0.5795(16) 0.6027(19) 0.7644(15) | ||
| H5 H 0.5357 0.57 0.683 | ||
| C6 C 1.0298(15) 0.7579(13) 0.6906(11) | ||
| C7 C 1.0838(18) 0.6609(17) 0.7658(12) | ||
| H6 H 1.0799 0.5684 0.7399 | ||
| C8 C 1.1465(19) 0.7226(17) 0.8893(14) | ||
| H7 H 1.19 0.6797 0.9566 | ||
| C9 C 1.1281(18) 0.8608(16) 0.8863(14) | ||
| H8 H 1.1586 0.9274 0.9533 | ||
| C10 C 1.0556(18) 0.8850(14) 0.7653(11) | ||
| H9 H 1.0299 0.9684 0.74 | ||
| Hg2 Hg 0.45011(8) -0.16227(5) 0.37580(4) | ||
| Cl2 Cl 0.7328(3) -0.0248(3) 0.5287(3) | ||
| Cl3 Cl 0.4277(5) -0.1130(4) 0.1667(3) | ||
| Cl4 Cl 0.2986(5) -0.3799(3) 0.4704(3) | ||
| Hg2A Hg 0.54989(8) 0.16227(5) 0.62420(4) | ||
| Cl2A Cl 0.2672(3) 0.0248(3) 0.4713(3) | ||
| Cl3A Cl 0.5723(5) 0.1130(4) 0.8333(3) | ||
| Cl4A Cl 0.7014(5) 0.3799(3) 0.5296(3) | ||
| Hg2 Hg 0.45011(8) 0.83773(5) 0.37580(4) | ||
| Cl2 Cl 0.7328(3) 0.9752(3) 0.5287(3) | ||
| Cl3 Cl 0.4277(5) 0.8870(4) 0.1667(3) | ||
| Cl4 Cl 0.2986(5) 0.6201(3) 0.4704(3) | ||
| Hg2A Hg 0.54989(8) 1.16227(5) 0.62420(4) | ||
| Cl2A Cl 0.2672(3) 1.0248(3) 0.4713(3) | ||
| Cl3A Cl 0.5723(5) 1.1130(4) 0.8333(3) | ||
| Cl4A Cl 0.7014(5) 1.3799(3) 0.5296(3) | ||
|
|
||
| #END |
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| @@ -0,0 +1,141 @@ | ||
| CIF2CELL 2.0.0 | ||
| 2024-02-20 18:39 | ||
| Output for None | ||
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| BIBLIOGRAPHIC INFORMATION | ||
| Failed to get author information, No journal information | ||
| INPUT CELL INFORMATION | ||
| Symmetry information: | ||
| Triclinic crystal system. | ||
| Space group number : 2 | ||
| Hall symbol : -P 1 | ||
| Hermann-Mauguin symbol : P-1 | ||
|
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||
| Lattice parameters: | ||
| a b c | ||
| 7.3780000 9.7490000 10.9420000 | ||
| alpha beta gamma | ||
| 91.3400000 96.0500000 107.2300000 | ||
| Representative sites : | ||
| Atom x y z | ||
| Hg 0.0631600 0.2684500 0.4933700 | ||
| Fe 0.1366000 0.2877200 0.1643600 | ||
| Cl 0.1713000 0.2942000 0.6999000 | ||
| C 0.3550000 0.4725000 0.1444000 | ||
| H 0.3479000 0.5656000 0.1563000 | ||
| C 0.3000000 0.3930000 0.0336000 | ||
| H 0.2505000 0.4211000 -0.0399000 | ||
| C 0.3320000 0.2630000 0.0530000 | ||
| H 0.3100000 0.1875000 -0.0060000 | ||
| C 0.4090000 0.2630000 0.1830000 | ||
| H 0.4427000 0.1890000 0.2214000 | ||
| C 0.4205000 0.3973000 0.2356000 | ||
| H 0.4643000 0.4300000 0.3170000 | ||
| C -0.0298000 0.2421000 0.3094000 | ||
| C -0.0838000 0.3391000 0.2342000 | ||
| H -0.0799000 0.4316000 0.2601000 | ||
| C -0.1465000 0.2774000 0.1107000 | ||
| H -0.1900000 0.3203000 0.0434000 | ||
| C -0.1281000 0.1392000 0.1137000 | ||
| H -0.1586000 0.0726000 0.0467000 | ||
| C -0.0556000 0.1150000 0.2347000 | ||
| H -0.0299000 0.0316000 0.2600000 | ||
| Hg 0.9368400 0.7315500 0.5066300 | ||
| Fe 0.8634000 0.7122800 0.8356400 | ||
| Cl 0.8287000 0.7058000 0.3001000 | ||
| C 0.6450000 0.5275000 0.8556000 | ||
| H 0.6521000 0.4344000 0.8437000 | ||
| C 0.7000000 0.6070000 0.9664000 | ||
| H 0.7495000 0.5789000 1.0399000 | ||
| C 0.6680000 0.7370000 0.9470000 | ||
| H 0.6900000 0.8125000 1.0060000 | ||
| C 0.5910000 0.7370000 0.8170000 | ||
| H 0.5573000 0.8110000 0.7786000 | ||
| C 0.5795000 0.6027000 0.7644000 | ||
| H 0.5357000 0.5700000 0.6830000 | ||
| C 1.0298000 0.7579000 0.6906000 | ||
| C 1.0838000 0.6609000 0.7658000 | ||
| H 1.0799000 0.5684000 0.7399000 | ||
| C 1.1465000 0.7226000 0.8893000 | ||
| H 1.1900000 0.6797000 0.9566000 | ||
| C 1.1281000 0.8608000 0.8863000 | ||
| H 1.1586000 0.9274000 0.9533000 | ||
| C 1.0556000 0.8850000 0.7653000 | ||
| H 1.0299000 0.9684000 0.7400000 | ||
| Hg 0.4501100 -0.1622700 0.3758000 | ||
| Cl 0.7328000 -0.0248000 0.5287000 | ||
| Cl 0.4277000 -0.1130000 0.1667000 | ||
| Cl 0.2986000 -0.3799000 0.4704000 | ||
| Hg 0.5498900 0.1622700 0.6242000 | ||
| Cl 0.2672000 0.0248000 0.4713000 | ||
| Cl 0.5723000 0.1130000 0.8333000 | ||
| Cl 0.7014000 0.3799000 0.5296000 | ||
|
|
||
| OUTPUT CELL INFORMATION | ||
| Symmetry information: | ||
| Triclinic crystal system. | ||
| Space group number : 2 | ||
| Hall symbol : -P 1 | ||
| Hermann-Mauguin symbol : P-1 | ||
|
|
||
| Bravais lattice vectors : | ||
| 7.3780000 0.0000000 0.0000000 | ||
| -2.8877337 9.3114980 0.0000000 | ||
| -1.1532464 -0.6255556 10.8630597 | ||
| All sites, (cartesian coordinates): | ||
| Atom x y z | ||
| Hg -0.8781948 2.1910413 5.3595078 | ||
| Hg 4.2152147 6.4949012 5.5035520 | ||
| Fe -0.0125715 2.5762879 1.7854525 | ||
| Fe 3.3495914 6.1096545 9.0776072 | ||
| Cl -0.3928770 2.3016164 7.6030555 | ||
| Cl 3.7298969 6.3843261 3.2600042 | ||
| C 1.0882071 4.3093526 1.5686258 | ||
| C 2.2488129 4.3765899 9.2944339 | ||
| H 0.7532516 5.1688089 1.6978962 | ||
| H 2.5837683 3.5171335 9.1651635 | ||
| C 1.0397716 3.6384001 0.3649988 | ||
| C 2.2972483 5.0475424 10.4980609 | ||
| H -0.4750675 3.3204759 10.4296237 | ||
| H 3.8120875 5.3654665 0.4334361 | ||
| C 1.6289000 2.4157695 0.5757422 | ||
| C 1.7081200 6.2701729 10.2873176 | ||
| H 0.5994030 1.1241036 10.7978814 | ||
| H 2.7376169 7.5618388 0.0651784 | ||
| C 2.0470840 2.3344473 1.9879399 | ||
| C 1.2899360 6.3514951 8.8751198 | ||
| H 2.4651302 1.6213751 2.4050814 | ||
| H 0.8718898 7.0645673 8.4579783 | ||
| C 1.6834476 3.5520773 2.5593369 | ||
| C 1.6535724 5.1338652 8.3037229 | ||
| H 1.8183008 3.8056430 3.4435899 | ||
| H 1.5187191 4.8802994 7.4194698 | ||
| C 6.1022008 2.0607668 3.3610307 | ||
| C -2.7651809 6.6251757 7.5020291 | ||
| C 5.5104028 3.0110239 2.5441286 | ||
| C -2.1733829 5.6749186 8.3189312 | ||
| H 5.2421926 3.8561355 2.8254818 | ||
| H -1.9051726 4.8298069 8.0375779 | ||
| C 5.3684013 2.5137605 1.2025407 | ||
| C -2.0313814 6.1721819 9.6605190 | ||
| H 5.0011880 2.9553237 0.4714568 | ||
| H -1.6641681 5.7306187 10.3916030 | ||
| C 5.8997816 1.2250349 1.2351299 | ||
| C -2.5627616 7.4609076 9.6279299 | ||
| H 5.9443431 0.6468013 0.5073049 | ||
| H -2.6073232 8.0391411 10.3557549 | ||
| C 6.3650269 0.9240044 2.5495601 | ||
| C -3.0280070 7.7619381 8.3134996 | ||
| H 6.7663014 0.1315989 2.8243955 | ||
| H -3.4292814 8.5543436 8.0386642 | ||
| Hg 0.4683805 7.5654374 4.0823379 | ||
| Hg 2.8686395 1.1205050 6.7807219 | ||
| Cl 1.9807592 8.7498416 5.7432997 | ||
| Cl 1.3562608 -0.0638992 5.1197601 | ||
| Cl 0.4019047 8.1550186 1.8108721 | ||
| Cl 2.9351153 0.5309238 9.0521877 | ||
| Cl -0.1300999 5.4797986 5.1099833 | ||
| Cl 3.4671199 3.2061439 5.7530764 | ||
|
|
||
| Unit cell volume : 746.2947284 A^3 | ||
| Unit cell density : 2.7735664 u/A^3 = 31.0802275 g/cm^3 |
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,2 @@ | ||
| The Warning type list is : [False, False, False, False, False, False, False, False, False] | ||
| No Warnings! |
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