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data_Cu2HCBrN4
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 5.95293572
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_cell_length_b 6.61575058
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_cell_length_c 12.40575778
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_cell_angle_alpha 89.99774123
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_cell_angle_beta 89.99971995
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_cell_angle_gamma 89.99809778
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_symmetry_Int_Tables_number 1
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_chemical_formula_structural Cu2HCBrN4
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_chemical_formula_sum 'Cu8 H4 C4 Br4 N16'
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_cell_volume 488.57766962
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_cell_formula_units_Z 4
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loop_
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_symmetry_equiv_pos_site_id
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_symmetry_equiv_pos_as_xyz
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1 'x, y, z'
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loop_
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_atom_site_type_symbol
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_atom_site_label
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_atom_site_symmetry_multiplicity
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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_atom_site_hle17_bader_spin_density
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_atom_site_hle17_ddec_charge
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_atom_site_hle17_ddec_spin_density
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_atom_site_hle17_ddec_sum_bond_order
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_atom_site_hle17_magmom
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_atom_site_hse06_10hf_bader_spin_density
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_atom_site_hse06_10hf_ddec_charge
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_atom_site_hse06_10hf_ddec_spin_density
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_atom_site_hse06_10hf_ddec_sum_bond_order
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_atom_site_hse06_10hf_magmom
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_atom_site_hse06_bader_spin_density
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_atom_site_hse06_ddec_charge
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_atom_site_hse06_ddec_spin_density
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_atom_site_hse06_ddec_sum_bond_order
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_atom_site_hse06_magmom
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_atom_site_pbe_bader_spin_density
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_atom_site_pbe_cm5_charge
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_atom_site_pbe_ddec_charge
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_atom_site_pbe_ddec_spin_density
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_atom_site_pbe_ddec_sum_bond_order
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_atom_site_pbe_magmom
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Cu Cu0 1 0.71488348 0.49998374 0.49999692 1 0 0.306797 0 2.161001 0 0 0.198701 0 2.694101 0 0 0.203964 0 2.63316 0 0 0.400609 0.197399 0 2.735037 0
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Cu Cu1 1 0.28512745 0.50000025 0.50000386 1 0 0.306875 0 2.160747 0 0 0.198795 0 2.693803 0 0 0.204052 0 2.632862 0 0 0.400688 0.197497 0 2.734756 0
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Cu Cu2 1 0.71484898 0.00000518 0.00000003 1 0 0.306641 0 2.16048 0 0 0.19846 0 2.693647 0 0 0.203742 0 2.632692 0 0 0.400342 0.197153 0 2.734529 0
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Cu Cu3 1 0.28512793 0.00001607 0.99999874 1 0 0.306819 0 2.160617 0 0 0.198744 0 2.69369 0 0 0.203983 0 2.632721 0 0 0.400595 0.197426 0 2.734663 0
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Cu Cu4 1 0.50000837 0.55010061 0.87153751 1 0 0.416195 0 1.855318 0 0 0.295784 0 2.341351 0 0 0.307026 0 2.286665 0 0 0.432233 0.290002 0 2.378674 0
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Cu Cu5 1 0.49999248 0.44990298 0.12847137 1 0 0.41635 0 1.855574 0 0 0.29587 0 2.34164 0 0 0.307102 0 2.286962 0 0 0.432245 0.290057 0 2.379036 0
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Cu Cu6 1 0.50000778 0.05014976 0.62847515 1 0 0.416246 0 1.855655 0 0 0.295812 0 2.3417 0 0 0.307044 0 2.287017 0 0 0.432223 0.290089 0 2.378906 0
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Cu Cu7 1 0.49998635 0.94985087 0.37152324 1 0 0.416332 0 1.855556 0 0 0.295906 0 2.341568 0 0 0.30714 0 2.286898 0 0 0.432241 0.290117 0 2.378891 0
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H H8 1 0.00001135 0.85824963 0.68092958 1 0 0.117802 0 0.912442 0 0 0.12833 0 0.970922 0 0 0.130769 0 0.969609 0 0 0.138776 0.126394 0 0.972164 0
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H H9 1 0.99997606 0.14173451 0.31904541 1 0 0.117876 0 0.912333 0 0 0.128338 0 0.970869 0 0 0.130778 0 0.969553 0 0 0.138769 0.12641 0 0.972087 0
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H H10 1 0.00003056 0.35828513 0.81906398 1 0 0.11772 0 0.912262 0 0 0.128121 0 0.970884 0 0 0.130562 0 0.969572 0 0 0.138727 0.126194 0 0.972104 0
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H H11 1 0.00000317 0.64169154 0.18094594 1 0 0.117681 0 0.91243 0 0 0.128118 0 0.971004 0 0 0.130558 0 0.96969 0 0 0.138746 0.126197 0 0.972206 0
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C C12 1 0.99998207 0.00528778 0.64255817 1 0 0.190981 0 3.628183 0 0 0.136908 0 3.890577 0 0 0.1448 0 3.907311 0 0 0.149421 0.131498 0 3.879895 0
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C C13 1 0.00000366 0.99470841 0.35742490 1 0 0.190898 0 3.628264 0 0 0.136987 0 3.890588 0 0 0.144891 0 3.907298 0 0 0.149539 0.131584 0 3.879905 0
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C C14 1 0.99997945 0.50534395 0.85744493 1 0 0.190722 0 3.628745 0 0 0.136827 0 3.891129 0 0 0.144721 0 3.90785 0 0 0.149492 0.131429 0 3.880445 0
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C C15 1 0.00002643 0.49465506 0.14257119 1 0 0.191208 0 3.628748 0 0 0.137183 0 3.891147 0 0 0.145088 0 3.90786 0 0 0.149648 0.131788 0 3.880456 0
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Br Br16 1 0.49999942 0.15866154 0.84898090 1 0 -0.466001 0 1.629819 0 0 -0.406251 0 2.124728 0 0 -0.417648 0 2.068774 0 0 -0.240573 -0.398722 0 2.163486 0
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Br Br17 1 0.49998295 0.84131496 0.15100778 1 0 -0.466014 0 1.629784 0 0 -0.406264 0 2.124693 0 0 -0.417663 0 2.068744 0 0 -0.24059 -0.398725 0 2.163478 0
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Br Br18 1 0.50001077 0.65870240 0.65098701 1 0 -0.466034 0 1.629581 0 0 -0.406295 0 2.124405 0 0 -0.417699 0 2.068476 0 0 -0.240605 -0.398745 0 2.163105 0
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Br Br19 1 0.50000688 0.34134211 0.34900259 1 0 -0.466098 0 1.629719 0 0 -0.40637 0 2.124603 0 0 -0.417772 0 2.068665 0 0 -0.240634 -0.398826 0 2.163363 0
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N N20 1 0.88904689 0.28063323 0.56802417 1 0 -0.053379 0 3.256343 0 0 -0.014043 0 3.574764 0 0 -0.011013 0 3.574293 0 0 -0.159971 -0.017023 0 3.576083 0
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N N21 1 0.88903224 0.71937165 0.43198224 1 0 -0.053418 0 3.256532 0 0 -0.01406 0 3.574969 0 0 -0.011015 0 3.574501 0 0 -0.159917 -0.017046 0 3.576285 0
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N N22 1 0.11094892 0.71937035 0.43198551 1 0 -0.053308 0 3.25635 0 0 -0.013953 0 3.57473 0 0 -0.010907 0 3.574258 0 0 -0.159913 -0.016939 0 3.576057 0
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N N23 1 0.11096861 0.28064404 0.56802504 1 0 -0.053282 0 3.256536 0 0 -0.013957 0 3.574928 0 0 -0.010899 0 3.574446 0 0 -0.159914 -0.016958 0 3.576266 0
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N N24 1 0.81494039 0.10838380 0.61437626 1 0 -0.229478 0 3.331316 0 0 -0.162667 0 3.642893 0 0 -0.173423 0 3.648424 0 0 -0.280334 -0.156253 0 3.639985 0
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N N25 1 0.81490432 0.89160358 0.38561578 1 0 -0.229573 0 3.330642 0 0 -0.16284 0 3.642295 0 0 -0.173604 0 3.647827 0 0 -0.28043 -0.156419 0 3.639381 0
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N N26 1 0.18506886 0.89159869 0.38562210 1 0 -0.229531 0 3.331145 0 0 -0.162743 0 3.642728 0 0 -0.173509 0 3.648263 0 0 -0.280269 -0.156321 0 3.639818 0
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N N27 1 0.18510325 0.10841827 0.61437459 1 0 -0.229686 0 3.330233 0 0 -0.162818 0 3.641788 0 0 -0.173579 0 3.64731 0 0 -0.280275 -0.156398 0 3.638886 0
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N N28 1 0.88904180 0.78061920 0.93197787 1 0 -0.053431 0 3.255767 0 0 -0.014086 0 3.574164 0 0 -0.011073 0 3.573703 0 0 -0.159885 -0.017042 0 3.575441 0
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N N29 1 0.88904741 0.21937057 0.06802771 1 0 -0.053287 0 3.2565 0 0 -0.013923 0 3.574853 0 0 -0.010885 0 3.574386 0 0 -0.159821 -0.016896 0 3.576134 0
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N N30 1 0.11095065 0.21936477 0.06802613 1 0 -0.053319 0 3.257084 0 0 -0.013986 0 3.575392 0 0 -0.010937 0 3.574904 0 0 -0.15984 -0.016966 0 3.576718 0
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N N31 1 0.11097192 0.78063758 0.93197633 1 0 -0.053296 0 3.25665 0 0 -0.013918 0 3.575022 0 0 -0.010852 0 3.574534 0 0 -0.159853 -0.016911 0 3.576354 0
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N N32 1 0.81492572 0.60838044 0.88562092 1 0 -0.229262 0 3.331588 0 0 -0.162474 0 3.64314 0 0 -0.173223 0 3.648674 0 0 -0.280359 -0.156067 0 3.640228 0
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N N33 1 0.81488707 0.39160227 0.11439287 1 0 -0.229591 0 3.330616 0 0 -0.162786 0 3.642238 0 0 -0.173542 0 3.647762 0 0 -0.280436 -0.156369 0 3.639328 0
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N N34 1 0.18507177 0.39157027 0.11438383 1 0 -0.229772 0 3.331624 0 0 -0.16283 0 3.643043 0 0 -0.173593 0 3.648569 0 0 -0.280436 -0.156409 0 3.640129 0
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N N35 1 0.18510370 0.60845111 0.88563060 1 0 -0.229382 0 3.330835 0 0 -0.16262 0 3.642398 0 0 -0.173383 0 3.647929 0 0 -0.280239 -0.156199 0 3.639487 0
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