| 查看: 1785 | 回复: 6 | ||
正版授权木虫 (正式写手)
|
[求助]
求助CIF文件，有网址springer 已有1人参与
|
回复此楼
|
本帖内容被屏蔽 |
2楼2020-02-17 23:53:02
星火abcd
至尊木虫 (著名写手)
- 应助: 111 (高中生)
- 金币: 12042.2
- 散金: 6796
- 红花: 64
- 沙发: 1
- 帖子: 1681
- 在线: 2898.1小时
- 虫号: 1461321
- 注册: 2011-10-26
- 性别: GG
- 专业: 金属材料的凝固与结晶学
【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ...
感谢参与，应助指数 +1
正版授权: 金币+100, ★★★★★最佳答案, 非常非常感谢！ 2020-02-18 19:22:22
感谢参与，应助指数 +1
正版授权: 金币+100, ★★★★★最佳答案, 非常非常感谢！ 2020-02-18 19:22:22
|
##CIF_1.1 data_sm_global #Used dictionaries loop_ _audit_conform_dict_name _audit_conform_dict_version _audit_conform_dict_location cif_core.dic 2.4.2 . cif_pd.dic 1.0.1 . cif_sm.dic 0.1 'redaktion.landolt-boernstein(at)springer.com' #About this content and reference _sm_credits_copyright ;PAULING FILE Multinaries Edition - 2012. SpringerMaterials Release 2014. http://www.paulingfile.com Unique LPF ID Number SD2041211 Project Coordinator: Shuichi Iwata Section-Editors: Karin Cenzual (Crystal Structures), Hiroaki Okamoto (Phase Diagrams), Fritz Hulliger (Physical Properties) (c) Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan 2014. (Data generated pre-2002: (c) Springer & MPDS & NIMS; post-2001: (c) Springer & MPDS) All Rights Reserved. Version 2014.06. ; _audit_creation_method ;This data have been compiled from the crystallographic datasheet for "3Zn(OH)2·ZnSO4·5H2O (Zn4[SO4][OH]6[H2O]5) Crystal Structure" taken from SpringerMaterials (sm_isp_sd_2041211). ; _publ_section_references ;Bear I.J., Grey I.E., Madsen I.C., Newnham I.E., Rogers L.J.: <i>Structures of the basic zinc sulfates 3Zn(OH)<sub>2</sub>·ZnSO<sub>4</sub>·mH<sub>2</sub>O, m= 3 and 5</i>. Acta Crystallographica, Section B: Structural Science <b>42</b> (1986) 32-39. ; #Phase classification _sm_phase_labels 'Zn4[SO4][OH]6[H2O]5' _chemical_name_mineral '' _sm_chemical_compound_class 'hydroxide, sulfate, hydrate' _sm_phase_prototype 'Zn4 [SO4 ][OH]6 [H2 O]5 ' _sm_pearson_symbol 'aP44' _symmetry_Int_Tables_number 2 _sm_sample_details ;sample prepared from ZnSO<sub>4</sub>, Zn, powder (determination of cell parameters), single crystal, 0.17×0.11×0.04 mm<sup>3</sup> (determination of structural parameters) ; _sm_measurement_details ;automatic diffractometer; 71 (determination of cell parameters), automatic diffractometer; Siemens AED (determination of structural parameters), X-rays, Cu Kα (determination of cell parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of structural parameters) ; _sm_interpretation_details ;positions of non-H atoms determined, least-squares refinement on F; 201 variables; 2319 reflections; I > 3σ(I), <i>R</i> = 0.042; <i>wR</i> = 0.031 ; data_sm_isp_SD2041211-standardized_unitcell #Cell Parameters _cell_length_a 8.35 _cell_length_b 8.354 _cell_length_c 11.001 _cell_angle_alpha 82.95 _cell_angle_beta 85.59 _cell_angle_gamma 60.07 _sm_length_ratio_ab 1.000 _sm_length_ratio_bc 0.759 _sm_length_ratio_ca 1.317 _cell_volume 659.9 _symmetry_space_group_name_H-M 'P-1' _symmetry_Int_Tables_number 2 _cell_formula_units_Z 2 _sm_cell_transformation ;new axes -b,a,c; origin shift 0 1/2 1/2 ; #Atom Coordinates loop_ _atom_site_label _atom_site_type_symbol _atom_site_Wyckoff_symbol _sm_site_symmetry _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _sm_coordination_number _sm_atomic_environment_type Zn4 'Zn' .2i .1 0.0021 0.5222 0.339 1 4 'tetrahedron, (OH)<sub>3</sub>(OH<sub>2</sub>  'O8 'OH2' .2i .1 0.019 0.4362 0.8419 1 1 'single atom, Zn' O1h 'OH' .2i .1 0.0554 0.239 0.6091 1 3 'non-coplanar triangle , Zn<sub>3</sub>' O6h 'OH' .2i .1 0.1049 0.0366 0.4144 1 3 'non-coplanar triangle , Zn<sub>3</sub>' O14b 'OH2' .2i .1 0.1085 0.0724 0.0243 0.28 1 'single atom, (OH<sub>2</sub> 'O14a 'OH2' .2i .1 0.117 0.1539 0.1469 0.72 1 'single atom, (OH<sub>2</sub> 'Zn3 'Zn' .2i .1 0.1309 0.7863 0.4916 1 6 'octahedron, (OH)<sub>5</sub>O' O2h 'OH' .2i .1 0.1878 0.5409 0.6078 1 3 'non-coplanar triangle , Zn<sub>3</sub>' O3h 'OH' .2i .1 0.2503 0.3277 0.3849 1 3 'non-coplanar triangle , Zn<sub>3</sub>' Zn2 'Zn' .2i .1 0.2858 0.0854 0.4923 1 6 'octahedron, (OH)<sub>5</sub>O' O12 'OH2' .2i .1 0.2859 0.528 0.0423 1 4 'tetrahedron, (OH<sub>2</sub> <sub>2</sub>O<sub>2</sub>'O15b 'OH2' .2i .1 0.3326 0.1545 0.9259 0.45 1 'observed interatomic distances too short, (OH<sub>2</sub> 'O13 'OH2' .2i .1 0.3381 0.778 0.1555 1 2 'non-collinear, (OH<sub>2</sub> <sub>2</sub>'O5h 'OH' .2i .1 0.3775 0.6179 0.413 1 3 'non-coplanar triangle , Zn<sub>3</sub>' O15a 'OH2' .2i .1 0.3791 0.17 0.8481 0.55 1 'observed interatomic distances too short, (OH<sub>2</sub> 'Zn1 'Zn' .2i .1 0.4173 0.3693 0.5006 1 6 'octahedron, (OH)<sub>5</sub>O' O4h 'OH' .2i .1 0.472 0.1153 0.5843 1 3 'non-coplanar triangle , Zn<sub>3</sub>' O9 'O' .2i .1 0.5103 0.2142 0.1925 1 1 'single atom, S' O7 'O' .2i .1 0.6672 0.1824 0.3771 1 1 'single atom, S' S 'S' .2i .1 0.6774 0.2 0.2397 1 4 'tetrahedron, O<sub>4</sub>' O10 'O' .2i .1 0.6901 0.3703 0.1983 1 1 'single atom, S' O11 'O' .2i .1 0.8423 0.0337 0.1984 1 1 'single atom, S' _sm_atom_site_transformation ;new axes -b,a,c; origin shift 0 1/2 1/2 ; #Isotropic Displacement Parameters loop_ _atom_site_label_1 _atom_site_U_iso_or_equiv _sm_atom_site_isotropic_displacement_parameter_type _atom_site_B_equiv_geom_mean Zn1 0.000139(5) 'Ueq' ? Zn2 0.000146(5) 'Ueq' ? Zn3 0.00014(5) 'Ueq' ? Zn4 0.000137(5) 'Ueq' ? S 0.00016(1) 'Ueq' ? O1h 0.00016(3) 'Ueq' ? O2h 0.00016(3) 'Ueq' ? O3h 0.00013(3) 'Ueq' ? O4h 0.00014(3) 'Ueq' ? O5h 0.00014(3) 'Ueq' ? O6h 0.00014(3) 'Ueq' ? O7 0.00014(3) 'Ueq' ? O8 0.00036(4) 'Ueq' ? O9 0.0003(3) 'Ueq' ? O10 0.0003(3) 'Ueq' ? O11 0.00022(3) 'Ueq' ? O12 0.00041(4) 'Ueq' ? O13 0.0007(6) 'Ueq' ? O14a 0.00059(7) 'Ueq' ? O14b 0.001(2) 'Ueq' ? O15a 0.00045(8) 'Ueq' ? O15b 0.00051(11) 'Ueq' ? data_sm_isp_SD2041211-published_cell #Cell Parameters _cell_length_a 8.354(2) _cell_length_b 8.35(2) _cell_length_c 11.001(2) _cell_angle_alpha 94.41(2) _cell_angle_beta 82.95(2) _cell_angle_gamma 119.93(2) _sm_length_ratio_ab 1.000 _sm_length_ratio_bc 0.759 _sm_length_ratio_ca 1.317 _cell_volume 659.91 _symmetry_space_group_name_H-M 'P-1' _symmetry_Int_Tables_number 2 _cell_formula_units_Z 2 #Atom Coordinates loop_ _atom_site_label _atom_site_type_symbol _atom_site_Wyckoff_symbol _sm_site_symmetry _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _sm_coordination_number _sm_atomic_environment_type Zn1 'Zn' .2i .1 0.1307(1) 0.4173(1) 0.9994(1) 1 ? '?' Zn2 'Zn' .2i .1 0.4146(1) 0.2858(1) 0.0077(1) 1 ? '?' Zn3 'Zn' .2i .1 0.7137(1) 0.1309(1) 0.0084(1) 1 ? '?' Zn4 'Zn' .2i .1 0.9778(1) 0.0021(1) 0.161(1) 1 ? '?' S 'S' .2i .1 0.3(3) 0.6774(3) 0.2603(2) 1 ? '?' O1h 'OH' .2i .1 0.739(7) 0.9446(7) 0.1091(5) 1 ? '?' O2h 'OH' .2i .1 0.0409(7) 0.8122(7) 0.1078(5) 1 ? '?' O3h 'OH' .2i .1 0.1723(7) 0.2503(7) 0.1151(5) 1 ? '?' O4h 'OH' .2i .1 0.6153(7) 0.528(7) 0.0843(5) 1 ? '?' O5h 'OH' .2i .1 0.8821(7) 0.3775(7) 0.087(5) 1 ? '?' O6h 'OH' .2i .1 0.4634(7) 0.1049(7) 0.0856(5) 1 ? '?' O7 'O' .2i .1 0.3176(7) 0.6672(7) 0.1229(5) 1 ? '?' O8 'OH2' .2i .1 0.9362(8) 0.981(8) 0.3419(5) 1 ? '?' O9 'O' .2i .1 0.2858(7) 0.5103(7) 0.3075(5) 1 ? '?' O10 'O' .2i .1 0.1297(8) 0.6901(8) 0.3017(5) 1 ? '?' O11 'O' .2i .1 0.4663(7) 0.8423(7) 0.3016(5) 1 ? '?' O12 'OH2' .2i .1 0.972(9) 0.2859(9) 0.4577(6) 1 ? '?' O13 'OH2' .2i .1 0.722(10) 0.3381(12) 0.3445(7) 1 ? '?' O14a 'OH2' .2i .1 0.3461(13) 0.117(14) 0.3531(10) 0.72(1) ? '?' O14b 'OH2' .2i .1 0.4276(46) 0.1085(42) 0.4757(25) 0.28(1) ? '?' O15a 'OH2' .2i .1 0.67(16) 0.6209(18) 0.3481(13) 0.55(4) ? '?' O15b 'OH2' .2i .1 0.3455(25) 0.3326(25) 0.5741(14) 0.45(4) ? '?' #Isotropic Displacement Parameters loop_ _atom_site_label_1 _atom_site_U_iso_or_equiv _sm_atom_site_isotropic_displacement_parameter_type _atom_site_B_equiv_geom_mean Zn1 0.000139(5) 'Ueq' ? Zn2 0.000146(5) 'Ueq' ? Zn3 0.00014(5) 'Ueq' ? Zn4 0.000137(5) 'Ueq' ? S 0.00016(1) 'Ueq' ? O1h 0.00016(3) 'Ueq' ? O2h 0.00016(3) 'Ueq' ? O3h 0.00013(3) 'Ueq' ? O4h 0.00014(3) 'Ueq' ? O5h 0.00014(3) 'Ueq' ? O6h 0.00014(3) 'Ueq' ? O7 0.00014(3) 'Ueq' ? O8 0.00036(4) 'Ueq' ? O9 0.0003(3) 'Ueq' ? O10 0.0003(3) 'Ueq' ? O11 0.00022(3) 'Ueq' ? O12 0.00041(4) 'Ueq' ? O13 0.0007(6) 'Ueq' ? O14a 0.00059(7) 'Ueq' ? O14b 0.001(2) 'Ueq' ? O15a 0.00045(8) 'Ueq' ? O15b 0.00051(11) 'Ueq' ? data_sm_isp_SD2041211-niggli_reduced_cell #Cell Parameters _cell_length_a 8.35 _cell_length_b 8.354 _cell_length_c 11.001 _cell_angle_alpha 82.95 _cell_angle_beta 85.59 _cell_angle_gamma 60.07 _sm_length_ratio_ab 1.000 _sm_length_ratio_bc 0.759 _sm_length_ratio_ca 1.317 _cell_volume 659.91 _symmetry_space_group_name_H-M '' _symmetry_Int_Tables_number ? _cell_formula_units_Z 2 #Atom Coordinates loop_ _atom_site_label _atom_site_type_symbol _atom_site_Wyckoff_symbol _sm_site_symmetry _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _sm_coordination_number _sm_atomic_environment_type ? ? ? ? ? ? ? ? ? ? |
3楼2020-02-18 18:01:05
星火abcd
至尊木虫 (著名写手)
- 应助: 111 (高中生)
- 金币: 12042.2
- 散金: 6796
- 红花: 64
- 沙发: 1
- 帖子: 1681
- 在线: 2898.1小时
- 虫号: 1461321
- 注册: 2011-10-26
- 性别: GG
- 专业: 金属材料的凝固与结晶学
4楼2020-02-18 18:04:31
正版授权
木虫 (正式写手)
- 应助: 7 (幼儿园)
- 金币: 5239.5
- 散金: 164
- 红花: 7
- 帖子: 366
- 在线: 279.4小时
- 虫号: 2250950
- 注册: 2013-01-20
- 性别: GG
- 专业: 电化学
5楼2020-02-18 18:11:47
正版授权
木虫 (正式写手)
- 应助: 7 (幼儿园)
- 金币: 5239.5
- 散金: 164
- 红花: 7
- 帖子: 366
- 在线: 279.4小时
- 虫号: 2250950
- 注册: 2013-01-20
- 性别: GG
- 专业: 电化学
6楼2020-02-18 18:19:43
星火abcd
至尊木虫 (著名写手)
- 应助: 111 (高中生)
- 金币: 12042.2
- 散金: 6796
- 红花: 64
- 沙发: 1
- 帖子: 1681
- 在线: 2898.1小时
- 虫号: 1461321
- 注册: 2011-10-26
- 性别: GG
- 专业: 金属材料的凝固与结晶学
7楼2020-02-18 19:21:21
