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剑硕木虫 (小有名气)
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[求助]
求ccdc号为839235的cif文件
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| 求ccdc号为839235的cif文件 |
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【答案】应助回帖
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感谢参与，应助指数 +1
剑硕: 金币+20, ★有帮助 2013-10-13 08:45:51
感谢参与，应助指数 +1
剑硕: 金币+20, ★有帮助 2013-10-13 08:45:51
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data_CSD_CIF_KENBIQ _audit_creation_date 2013-03-18 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD KENBIQ _chemical_formula_sum 'C24 H44 Cd2 N4 O60 Si1 W12' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/m' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 1/2+x,1/2+y,z 4 1/2-x,1/2+y,-z 5 -x,-y,-z 6 x,-y,z 7 -1/2-x,-1/2-y,-z 8 -1/2+x,-1/2-y,z _cell_length_a 14.737(5) _cell_length_b 21.245(7) _cell_length_c 10.320(3) _cell_angle_alpha 90 _cell_angle_beta 95.018(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Cd 1.44 N 0.68 O 0.68 Si 1.20 W 1.37 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Si1 Si 0.00000 0.00000 0.00000 W1 W 0.06443(2) -0.08300(2) -0.27273(3) W2 W 0.14261(3) 0.00000 0.29371(5) W3 W 0.20709(2) -0.08336(2) 0.02086(4) W4 W 0.00000 -0.16657(2) 0.00000 Cd1 Cd 0.50000 -0.09361(5) 0.50000 C1 C 0.1748(7) -0.2838(5) 0.2190(12) H1 H 0.16310 -0.31640 0.15990 C2 C 0.2607(7) -0.2583(5) 0.2344(11) H2 H 0.30710 -0.27290 0.18670 C3 C 0.2755(6) -0.2097(4) 0.3244(10) C4 C 0.2044(6) -0.1878(5) 0.3909(10) H3 H 0.21300 -0.15460 0.44950 C5 C 0.1214(7) -0.2159(5) 0.3687(9) H4 H 0.07290 -0.20160 0.41260 C6 C 0.3709(7) -0.1825(5) 0.3503(12) N1 N 0.1088(5) -0.2634(4) 0.2855(9) O1 O 0.0514(7) -0.0624(5) -0.0481(10) O2 O 0.0024(11) 0.00000 0.1559(15) O3 O -0.1051(10) 0.00000 -0.0620(15) O4 O 0.00000 -0.2453(5) 0.00000 O5 O 0.0168(6) -0.1484(5) -0.1737(8) O6 O 0.1734(7) -0.0871(5) -0.1595(8) O7 O 0.0944(5) -0.1239(4) -0.3985(7) O8 O 0.0981(7) 0.00000 -0.3178(17) O9 O -0.0575(5) -0.0621(3) -0.3295(12) O10 O 0.2149(7) 0.00000 0.4313(10) O11 O 0.1999(9) -0.0612(4) 0.1964(9) O12 O 0.1253(6) -0.1498(5) 0.0428(8) O13 O 0.2484(13) 0.00000 -0.0102(11) O14 O 0.3071(5) -0.1218(4) 0.0303(7) O15 O 0.3762(6) -0.1418(5) 0.4367(11) O16 O 0.4327(6) -0.2023(5) 0.2933(13) O17 O 0.4140(7) 0.00000 0.4162(11) H5 H 0.40910 0.00000 0.33350 H6 H 0.36090 0.00000 0.44230 O18 O 0.4359(6) -0.0828(4) 0.6915(9) H7 H 0.45300 -0.05320 0.74360 H8 H 0.39480 -0.10830 0.71100 O19 O 0.2945(7) 0.00000 0.6901(11) O20 O 0.5663(8) 0.00000 0.8549(13) O21? O 0.4922(11) 0.1200(8) 0.9357(16) H9 H 0.051(4) -0.272(7) 0.311(14) W1A W -0.06443(2) -0.08300(2) 0.27273(3) W1D W -0.06443(2) 0.08300(2) 0.27273(3) W1E W 0.06443(2) 0.08300(2) -0.27273(3) W2A W -0.14261(3) 0.00000 -0.29371(5) W3D W -0.20709(2) 0.08336(2) -0.02086(4) W3E W 0.20709(2) 0.08336(2) 0.02086(4) W3A W -0.20709(2) -0.08336(2) -0.02086(4) W4D W 0.00000 0.16657(2) 0.00000 Cd1D* Cd 0.50000 0.09361(5) 0.50000 C1A* C 0.8252(7) -0.2838(5) 0.7810(12) C1D* C 0.8252(7) 0.2838(5) 0.7810(12) C1E C 0.1748(7) 0.2838(5) 0.2190(12) H1A* H 0.83690 -0.31640 0.84010 H1D* H 0.83690 0.31640 0.84010 H1E H 0.16310 0.31640 0.15990 C2A* C 0.7393(7) -0.2583(5) 0.7656(11) C2D* C 0.7393(7) 0.2583(5) 0.7656(11) C2E C 0.2607(7) 0.2583(5) 0.2344(11) H2A* H 0.69290 -0.27290 0.81330 H2D* H 0.69290 0.27290 0.81330 H2E H 0.30710 0.27290 0.18670 C3A* C 0.7245(6) -0.2097(4) 0.6756(10) C3D* C 0.7245(6) 0.2097(4) 0.6756(10) C3E C 0.2755(6) 0.2097(4) 0.3244(10) C4A* C 0.7956(6) -0.1878(5) 0.6091(10) C4D* C 0.7956(6) 0.1878(5) 0.6091(10) C4E C 0.2044(6) 0.1878(5) 0.3909(10) H3A* H 0.78700 -0.15460 0.55050 H3D* H 0.78700 0.15460 0.55050 H3E H 0.21300 0.15460 0.44950 C5A* C 0.8786(7) -0.2159(5) 0.6313(9) C5D* C 0.8786(7) 0.2159(5) 0.6313(9) C5E C 0.1214(7) 0.2159(5) 0.3687(9) H4A* H 0.92710 -0.20160 0.58740 H4D* H 0.92710 0.20160 0.58740 H4E H 0.07290 0.20160 0.41260 C6A* C 0.6291(7) -0.1825(5) 0.6497(12) C6D* C 0.6291(7) 0.1825(5) 0.6497(12) C6E C 0.3709(7) 0.1825(5) 0.3503(12) N1A* N 0.8912(5) -0.2634(4) 0.7145(9) N1D* N 0.8912(5) 0.2634(4) 0.7145(9) N1E N 0.1088(5) 0.2634(4) 0.2855(9) O1A O -0.0514(7) -0.0624(5) 0.0481(10) O1D O -0.0514(7) 0.0624(5) 0.0481(10) O1E O 0.0514(7) 0.0624(5) -0.0481(10) O2A O -0.0024(11) 0.00000 -0.1559(15) O3A O 0.1051(10) 0.00000 0.0620(15) O4D O 0.00000 0.2453(5) 0.00000 O5A O -0.0168(6) -0.1484(5) 0.1737(8) O5D O -0.0168(6) 0.1484(5) 0.1737(8) O5E O 0.0168(6) 0.1484(5) -0.1737(8) O6A O -0.1734(7) -0.0871(5) 0.1595(8) O6E O 0.1734(7) 0.0871(5) -0.1595(8) O6D O -0.1734(7) 0.0871(5) 0.1595(8) O7A O -0.0944(5) -0.1239(4) 0.3985(7) O7E O 0.0944(5) 0.1239(4) -0.3985(7) O7D O -0.0944(5) 0.1239(4) 0.3985(7) O8A O -0.0981(7) 0.00000 0.3178(17) O9A O 0.0575(5) -0.0621(3) 0.3295(12) O9D O 0.0575(5) 0.0621(3) 0.3295(12) O9E O -0.0575(5) 0.0621(3) -0.3295(12) O10A O -0.2149(7) 0.00000 -0.4313(10) O11E O 0.1999(9) 0.0612(4) 0.1964(9) O11D O -0.1999(9) 0.0612(4) -0.1964(9) O11A O -0.1999(9) -0.0612(4) -0.1964(9) O12A O -0.1253(6) -0.1498(5) -0.0428(8) O12E O 0.1253(6) 0.1498(5) 0.0428(8) O12D O -0.1253(6) 0.1498(5) -0.0428(8) O13A O -0.2484(13) 0.00000 0.0102(11) O14A O -0.3071(5) -0.1218(4) -0.0303(7) O14D O -0.3071(5) 0.1218(4) -0.0303(7) O14E O 0.3071(5) 0.1218(4) 0.0303(7) O15A* O 0.6238(6) -0.1418(5) 0.5633(11) O15D* O 0.6238(6) 0.1418(5) 0.5633(11) O15E O 0.3762(6) 0.1418(5) 0.4367(11) O16A* O 0.5673(6) -0.2023(5) 0.7067(13) O16D* O 0.5673(6) 0.2023(5) 0.7067(13) O16E O 0.4327(6) 0.2023(5) 0.2933(13) O17A* O 0.5860(7) 0.00000 0.5838(11) H5A* H 0.59090 0.00000 0.66650 H6A* H 0.63910 0.00000 0.55770 O18A* O 0.5641(6) -0.0828(4) 0.3085(9) O18D* O 0.5641(6) 0.0828(4) 0.3085(9) O18E O 0.4359(6) 0.0828(4) 0.6915(9) H7A* H 0.54700 -0.05320 0.25640 H7D* H 0.54700 0.05320 0.25640 H7E H 0.45300 0.05320 0.74360 H8A* H 0.60520 -0.10830 0.28900 H8D* H 0.60520 0.10830 0.28900 H8E H 0.39480 0.10830 0.71100 H9A* H 0.949(4) -0.272(7) 0.689(14) H9D* H 0.949(4) 0.272(7) 0.689(14) H9E H 0.051(4) 0.272(7) 0.311(14) |
2楼2013-08-06 01:30:54
剑硕
木虫 (小有名气)
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- 专业: 无机材料化学
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为什么没有一下这些内容？能不能帮我找到？ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.448(3) _cell_length_b 7.000(2) _cell_length_c 14.702(4) _cell_angle_alpha 90.00 _cell_angle_beta 104.784(4) _cell_angle_gamma 90.00 _cell_volume 940.2(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5197 _cell_measurement_theta_min 2.23 _cell_measurement_theta_max 27.420 _exptl_crystal_description Prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.958 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 556 _exptl_absorpt_coefficient_mu 1.416 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.672 _exptl_absorpt_correction_T_max 0.753 _exptl_absorpt_process_details '(SADABS; Bruker, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Gemini R Ultra' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% ? _diffrn_reflns_number 7881 _diffrn_reflns_av_R_equivalents 0.0525 _diffrn_reflns_av_sigmaI/netI 0.0517 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.23 _diffrn_reflns_theta_max 27.42 _reflns_number_total 2126 _reflns_number_gt 1561 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2002)' _computing_cell_refinement 'SAINT (Bruker, 2002)' _computing_data_reduction 'SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Bruker, 2002) and <i>DIAMOND</i> (Brandenburg, 1999)' _computing_publication_material 'SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+0.3392P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2126 _refine_ls_number_parameters 153 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0623 _refine_ls_R_factor_gt 0.0367 _refine_ls_wR_factor_ref 0.0984 _refine_ls_wR_factor_gt 0.0863 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.073 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn01 Mn -0.38635(5) -0.30771(7) -0.02532(3) 0.01851(16) Uani 1 1 d . . . C1 C -0.3265(3) 0.0345(5) -0.1359(2) 0.0233(7) Uani 1 1 d . . . H1A H -0.4239 0.0646 -0.1404 0.028 Uiso 1 1 calc R . . C2 C -0.1027(3) 0.0590(4) -0.1506(2) 0.0192(7) Uani 1 1 d . . . C3 C 0.0303(3) 0.1161(5) -0.1671(2) 0.0206(7) Uani 1 1 d . . . H3 H 0.0388 0.2300 -0.1979 0.025 Uiso 1 1 calc R . . C4 C 0.1485(3) -0.0039(4) -0.1359(2) 0.0176(6) Uani 1 1 d . . . C5 C 0.2874(3) 0.0597(4) -0.1609(2) 0.0188(7) Uani 1 1 d . . . C6 C 0.1355(3) -0.1785(4) -0.0900(2) 0.0183(6) Uani 1 1 d . . . C7 C 0.2674(3) -0.3028(5) -0.0533(2) 0.0214(7) Uani 1 1 d . . . C8 C 0.0017(3) -0.2324(4) -0.0741(2) 0.0193(7) Uani 1 1 d . . . H8 H -0.0074 -0.3470 -0.0440 0.023 Uiso 1 1 calc R . . C9 C -0.1179(3) -0.1113(4) -0.1039(2) 0.0174(6) Uani 1 1 d . . . N1 N -0.2365(3) 0.1473(4) -0.1703(2) 0.0243(6) Uani 1 1 d . . . H1 H -0.2589 0.2543 -0.1991 0.029 Uiso 1 1 calc R . . N2 N -0.2629(3) -0.1227(4) -0.09521(19) 0.0206(6) Uani 1 1 d . . . O1 O 0.3588(2) 0.1971(3) -0.11546(16) 0.0243(5) Uani 1 1 d . . . O2 O 0.3172(2) -0.0193(3) -0.22990(16) 0.0292(6) Uani 1 1 d . . . O3 O 0.3919(2) -0.2282(3) -0.04310(16) 0.0284(6) Uani 1 1 d . . . O4 O 0.24474(19) -0.4733(3) -0.03298(13) 0.0351(6) Uani 1 1 d . . . OW1 O -0.47997(19) -0.4785(3) -0.15036(13) 0.0360(6) Uani 1 1 d RD . . H1C H -0.5309 -0.5523 -0.1465 0.12(2) Uiso 1 1 d RD . . H1D H -0.4351 -0.4828 -0.1857 0.050(13) Uiso 1 1 d RD . . |
3楼2013-08-07 16:07:17