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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.
#
#######################################################################
data_CSD_CIF_ANCLCD
_audit_creation_date 1982-02-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ANCLCD
_database_code_depnum_ccdc_archive '1102910'
_chemical_formula_sum 'C24 H28 Cd3 Cl6 N4'
_chemical_formula_moiety
;
(C24 H28 Cd3 Cl6 N4)n
;
_journal_coden_Cambridge 93
_journal_volume 251
_journal_year 1980
_journal_page_first 897
_journal_name_full 'Dokl.Akad.Nauk SSSR(Russ.)(Proc.Nat.Acad.Sci.USSR) '
loop_
_publ_author_name
"A.V.Ablov"
"G.F.Volodina"
"L.I.Kabachenko"
"I.F.Burshtein"
"V.Ya.Ivanova"
"T.I.Malinovskii"
_chemical_name_systematic
;
catena(tetrakis(Aniline)-hexachloro-tri-cadmium)
;
_cell_volume 3024.282
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 2.04
_exptl_special_details
;
In BOND-table bond N2-C2 should read N2-C7=1.475(3) A
;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.066
_refine_ls_wR_factor_gt 0.066
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'B 1 1 2/b'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,y,1/2+z
3 -x,1/2-y,z
4 1/2-x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-y,-1/2-z
7 x,-1/2+y,-z
8 -1/2+x,-1/2+y,-1/2-z
_cell_length_a 32.76(5)
_cell_length_b 12.348(16)
_cell_length_c 7.907(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 109.0(3)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Cd 1.44
Cl 0.99
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cd1 Cd 0.05299 -0.48200 -0.13900
Cd2 Cd 0.00000 -0.25000 -0.12940
Cl1 Cl 0.02540 -0.36150 -0.35780
Cl2 Cl 0.02820 -0.36890 0.11080
Cl3 Cl -0.07690 -0.39840 -0.07170
N1 N 0.11740 -0.32900 -0.19300
N2 N 0.05610 -0.60700 -0.35900
C1 C 0.15700 -0.31100 -0.09900
C2 C 0.17830 -0.39400 -0.11400
C3 C 0.21590 -0.38300 -0.02800
C4 C 0.23420 -0.28370 0.06900
C5 C 0.21310 -0.20190 0.08600
C6 C 0.17540 -0.21500 -0.00400
C7 C 0.09870 -0.58600 -0.43900
C8 C 0.12310 -0.65400 -0.39700
C9 C 0.16350 -0.62300 -0.47200
C10 C 0.17970 -0.53400 -0.58200
C11 C 0.15510 -0.46300 -0.61800
C12 C 0.11470 -0.48900 -0.54800
Cl2D Cl -0.02820 -0.63110 -0.11080
Cl1B Cl -0.02540 -0.13850 -0.35780
Cl2B Cl -0.02820 -0.13110 0.11080
Cl3D Cl 0.07690 -0.60160 0.07170
Cl3B Cl 0.07690 -0.10160 -0.07170
Cd1D Cd -0.05299 -0.51800 0.13900
Cl1D Cl -0.02540 -0.63850 0.35780
N1D N -0.11740 -0.67100 0.19300
N2D N -0.05610 -0.39300 0.35900
C1D C -0.15700 -0.68900 0.09900
C7D C -0.09870 -0.41400 0.43900
C2D C -0.17830 -0.60600 0.11400
C6D C -0.17540 -0.78500 0.00400
C8D C -0.12310 -0.34600 0.39700
C12D C -0.11470 -0.51100 0.54800
C3D C -0.21590 -0.61700 0.02800
C5D C -0.21310 -0.79810 -0.08600
C9D C -0.16350 -0.37700 0.47200
C11D C -0.15510 -0.53700 0.61800
C4D C -0.23420 -0.71630 -0.06900
C10D C -0.17970 -0.46600 0.58200
Cd1F Cd 0.05299 0.01800 0.13900
Cd1B Cd -0.05299 -0.01800 -0.13900
#END
data_CSD_CIF_JURGIO
_audit_creation_date 2015-08-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JURGIO
_database_code_depnum_ccdc_archive '1406455'
_chemical_formula_sum 'C30 H36 Cd1 Cl5 N3'
_chemical_formula_moiety
;
C30 H36 N3 3+,Cd1 Cl4 2-,Cl1 1-
;
_journal_coden_Cambridge 222
_journal_volume 44
_journal_year 2015
_journal_page_first 15960
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"Hong-Cui Yu"
"Lei Li"
"Ji Gao"
"Jian Tong"
"Wenxu Zheng"
"M.Cametti"
"A.Famulari"
"S.V.Meille"
"Fang Guo"
"J.Marti-Rujas"
_chemical_name_systematic
;
N,N',N''-((2,4,6-trimethylbenzene-1,3,5-triyl)tris(methylene))trianilinium
tetrachloro-cadmium(ii) chloride
;
_cell_volume 3214.925
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.505
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0194
_refine_ls_wR_factor_gt 0.0194
_symmetry_cell_setting cubic
_symmetry_space_group_name_H-M 'P 21 3'
_symmetry_Int_Tables_number 198
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 z,x,y
6 1/2-z,-x,1/2+y
7 1/2+z,1/2-x,-y
8 -z,1/2+x,1/2-y
9 y,z,x
10 1/2+y,1/2-z,-x
11 -y,1/2+z,1/2-x
12 1/2-y,-z,1/2+x
_cell_length_a 14.759(2)
_cell_length_b 14.759(2)
_cell_length_c 14.759(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cd 1.44
Cl 0.99
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.23147(11) -0.71654(10) -0.03219(10)
H1 H 0.17650 -0.74080 -0.01990
H2 H 0.26420 -0.76070 -0.05260
C1 C 0.16743(12) -0.71011(12) 0.17918(12)
C2 C 0.24514(12) -0.74311(11) 0.13558(12)
C3 C 0.11822(14) -0.62708(13) 0.14356(14)
H3 H 0.05400 -0.63610 0.14870
H4 H 0.13390 -0.61770 0.08110
H5 H 0.13570 -0.57500 0.17830
C4 C 0.28124(12) -0.69234(12) 0.05427(13)
H6 H 0.34510 -0.70610 0.04690
H7 H 0.27560 -0.62770 0.06500
C5 C 0.21734(14) -0.64107(14) -0.09607(13)
C6 C 0.27829(18) -0.57122(17) -0.10166(16)
H8 H 0.32960 -0.57080 -0.06510
C7 C 0.2629(2) -0.50163(18) -0.16191(19)
H9 H 0.30360 -0.45370 -0.16580
C8 C 0.1875(2) -0.5031(2) -0.2162(2)
H10 H 0.17640 -0.45540 -0.25590
C9 C 0.1287(2) -0.5743(3) -0.2121(3)
H11 H 0.07840 -0.57560 -0.25000
C10 C 0.1435(2) -0.6450(2) -0.1518(2)
H12 H 0.10400 -0.69400 -0.14940
Cd1 Cd 0.047118(8) -0.952882(8) 0.047118(8)
Cl1 Cl -0.04777(3) -1.04777(3) -0.04777(3)
Cl2 Cl 0.02801(3) -0.79312(3) 0.00733(4)
Cl3 Cl -0.15556(4) -0.65556(4) -0.84444(4)
N1D N -0.03219(11) -0.76853(10) 0.28346(10)
H1D H -0.01990 -0.82350 0.25920
H2D H -0.05260 -0.73580 0.23930
C1D C 0.17918(12) -0.83257(12) 0.28989(12)
C2D C 0.13558(12) -0.75486(11) 0.25689(12)
C3D C 0.14356(14) -0.88178(13) 0.37292(14)
H3D H 0.14870 -0.94600 0.36390
H4D H 0.08110 -0.86610 0.38230
H5D H 0.17830 -0.86430 0.42500
C4D C 0.05427(12) -0.71876(12) 0.30766(13)
H6D H 0.04690 -0.65490 0.29390
H7D H 0.06500 -0.72440 0.37230
C5D C -0.09607(14) -0.78266(14) 0.35893(13)
C6D C -0.10166(18) -0.72171(17) 0.42878(16)
H8D H -0.06510 -0.67040 0.42920
C7D C -0.16191(20) -0.73710(18) 0.49837(19)
H9D H -0.16580 -0.69640 0.54630
C8D C -0.2162(2) -0.8125(2) 0.4969(2)
H10D H -0.25590 -0.82360 0.54460
C9D C -0.2121(2) -0.8713(3) 0.4257(3)
H11D H -0.25000 -0.92160 0.42440
C10D C -0.1518(2) -0.8565(2) 0.3550(2)
H12D H -0.14940 -0.89600 0.30600
N1H N 0.28346(11) -1.03219(10) 0.23147(10)
H1H H 0.25920 -1.01990 0.17650
H2H H 0.23930 -1.05260 0.26420
C1H C 0.28989(12) -0.82082(12) 0.16743(12)
C2H C 0.25689(12) -0.86442(11) 0.24514(12)
C3H C 0.37292(14) -0.85644(13) 0.11822(14)
H3H H 0.36390 -0.85130 0.05400
H4H H 0.38230 -0.91890 0.13390
H5H H 0.42500 -0.82170 0.13570
C4H C 0.30766(12) -0.94573(12) 0.28124(13)
H6H H 0.29390 -0.95310 0.34510
H7H H 0.37230 -0.93500 0.27560
C5H C 0.35893(14) -1.09607(14) 0.21734(13)
C6H C 0.42878(18) -1.10166(17) 0.27829(16)
H8H H 0.42920 -1.06510 0.32960
C7H C 0.49837(20) -1.16191(18) 0.26290(19)
H9H H 0.54630 -1.16580 0.30360
C8H C 0.4969(2) -1.2162(2) 0.1875(2)
H10H H 0.54460 -1.25590 0.17640
C9H C 0.4257(2) -1.2121(3) 0.1287(3)
H11H H 0.42440 -1.25000 0.07840
C10H C 0.3550(2) -1.1518(2) 0.1435(2)
H12H H 0.30600 -1.14940 0.10400
Cl2D Cl 0.00733(3) -0.97199(3) 0.20688(4)
Cl2H Cl 0.20688(3) -0.99267(3) 0.02801(4)
#END
data_CSD_CIF_JURJIR
_audit_creation_date 2015-08-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JURJIR
_database_code_depnum_ccdc_archive '1406465'
_chemical_formula_sum 'C30 H38 Cd1 Cl5 N3 O1'
_chemical_formula_moiety
;
C30 H36 N3 3+,Cd1 Cl4 2-,H2 O1,Cl1 1-
;
_journal_coden_Cambridge 222
_journal_volume 44
_journal_year 2015
_journal_page_first 15960
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"Hong-Cui Yu"
"Lei Li"
"Ji Gao"
"Jian Tong"
"Wenxu Zheng"
"M.Cametti"
"A.Famulari"
"S.V.Meille"
"Fang Guo"
"J.Marti-Rujas"
_chemical_name_systematic
;
N,N',N''-((2,4,6-trimethylbenzene-1,3,5-triyl)tris(methylene))trianilinium
tetrachloro-cadmium(ii) chloride monohydrate
;
_cell_volume 1649.406
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.501
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0406
_refine_ls_wR_factor_gt 0.0406
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 8.5477(7)
_cell_length_b 11.5561(9)
_cell_length_c 16.7666(13)
_cell_angle_alpha 94.564(1)
_cell_angle_beta 90.669(1)
_cell_angle_gamma 92.301(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cd 1.44
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 1.0333(3) 0.2918(2) 0.08168(14)
H1 H 1.03750 0.36140 0.09190
H2 H 1.03630 0.26710 0.13070
N2 N 0.8515(3) -0.0057(2) 0.29819(16)
H3 H 0.91510 0.04990 0.28000
H4 H 0.90800 -0.06150 0.28890
N3 N 0.5021(3) 0.4355(2) 0.30473(16)
H5 H 0.48200 0.51200 0.29670
H6 H 0.60370 0.43400 0.30500
C1 C 0.5688(3) 0.1635(2) 0.23321(16)
C2 C 0.5587(3) 0.2720(2) 0.20213(16)
C3 C 0.6589(3) 0.3046(2) 0.14130(17)
C4 C 0.7625(3) 0.2242(3) 0.10779(16)
C5 C 0.7714(3) 0.1143(2) 0.13696(17)
C6 C 0.6799(3) 0.0868(2) 0.20194(17)
C7 C 0.4602(4) 0.1271(3) 0.29810(19)
H7 H 0.38280 0.18420 0.30770
H8 H 0.51950 0.12050 0.34640
H9 H 0.40940 0.05340 0.28140
C8 C 0.8839(4) 0.0287(3) 0.0998(2)
H10 H 0.85020 -0.04870 0.11050
H11 H 0.98690 0.04600 0.12220
H12 H 0.88610 0.03450 0.04300
C9 C 0.6549(5) 0.4248(3) 0.1123(2)
H13 H 0.75920 0.45110 0.10000
H14 H 0.61330 0.47710 0.15330
H15 H 0.58980 0.42270 0.06510
C10 C 0.8741(3) 0.2560(3) 0.04364(18)
H16 H 0.83410 0.31970 0.01610
H17 H 0.88440 0.19010 0.00480
C11 C 1.1696(3) 0.2575(2) 0.03443(18)
C12 C 1.2695(4) 0.1809(3) 0.0649(2)
H18 H 1.25050 0.15120 0.11400
C13 C 1.3990(4) 0.1491(4) 0.0205(3)
H19 H 1.46800 0.09730 0.03970
C14 C 1.4256(4) 0.1938(4) -0.0518(3)
H20 H 1.51330 0.17290 -0.08100
C15 C 1.3233(5) 0.2696(3) -0.0815(2)
H21 H 1.34190 0.29900 -0.13070
C16 C 1.1928(4) 0.3020(3) -0.0382(2)
H22 H 1.12270 0.35270 -0.05790
C17 C 0.7103(4) -0.0233(3) 0.2410(2)
H23 H 0.72970 -0.08510 0.20010
H24 H 0.61850 -0.04630 0.27030
C18 C 0.8174(4) 0.0209(3) 0.3831(2)
C19 C 0.7367(7) -0.0611(4) 0.4225(3)
H25 H 0.70210 -0.13130 0.39590
C20 C 0.7078(8) -0.0370(4) 0.5027(3)
H26 H 0.65290 -0.09190 0.53020
C21 C 0.7579(6) 0.0653(5) 0.5424(3)
H27 H 0.74030 0.07920 0.59690
C22 C 0.8336(7) 0.1463(5) 0.5017(3)
H28 H 0.86440 0.21760 0.52800
C23 C 0.8660(6) 0.1243(4) 0.4211(2)
H29 H 0.92030 0.17960 0.39360
C24 C 0.4391(3) 0.3566(3) 0.23334(18)
H30 H 0.34630 0.31350 0.24910
H31 H 0.40910 0.40390 0.19090
C25 C 0.4325(4) 0.4109(3) 0.3810(2)
C26 C 0.2769(5) 0.4346(4) 0.3923(3)
H32 H 0.21810 0.46700 0.35350
C27 C 0.2122(8) 0.4075(5) 0.4651(4)
H33 H 0.10760 0.42120 0.47520
C28 C 0.3034(12) 0.3602(5) 0.5220(4)
H34 H 0.25950 0.34340 0.57050
C29 C 0.453(1) 0.3385(4) 0.5083(3)
H35 H 0.51180 0.30580 0.54720
C30 C 0.5221(6) 0.3636(3) 0.4375(2)
H36 H 0.62680 0.34890 0.42830
Cd1 Cd 0.19797(3) 0.71829(2) 0.214974(14)
Cl1 Cl 0.45280(11) 0.69866(8) 0.28264(6)
Cl2 Cl 0.16701(13) 0.54794(7) 0.11700(6)
Cl3 Cl -0.03616(14) 0.72186(10) 0.29862(8)
Cl4 Cl 0.22130(14) 0.90499(8) 0.15894(8)
O1 O 0.8308(3) 0.4420(3) 0.3105(2)
H37 H 0.86120 0.50090 0.32300
Cl5 Cl 0.05212(9) 0.23004(8) 0.25810(5)
#END
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发表于 2025-3-20 15:22:05
