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【答案】应助回帖
感谢参与,应助指数 +1
没你你所画的配体,但有一个类似物,就是N原子旁边各有一个羰基。结构如下:
data_CSD_CIF_JUHDEV
_audit_creation_date 1993-05-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JUHDEV
_chemical_formula_sum 'C6 H12 N2 O8 P2'
_chemical_formula_moiety
;
C6 H12 N2 O8 P2
;
_journal_coden_Cambridge 41
_journal_volume 37
_journal_year 1992
_journal_page_first 115
_journal_name_full 'Kristallografiya(Russ.)(Crystallogr.Rep.) '
loop_
_publ_author_name
"L.M.Shkol'nikova"
"S.S.Sotman"
_chemical_name_systematic
;
2,5-Dioxo-1,4-piperazinyl-N,N'-bis(methylphosphonic acid)
;
_cell_volume 534.428
_exptl_special_details
;
Dx given as 1.83, we find 1.88
;
_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 0.039
_refine_ls_wR_factor_gt 0.039
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 9.308(2)
_cell_length_b 8.161(2)
_cell_length_c 7.043(1)
_cell_angle_alpha 90
_cell_angle_beta 87.34(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 P 0.65779(6) 0.84742(6) 0.82336(8)
O1 O 0.6578(2) 0.7135(2) 0.9787(3)
O2 O 0.7878(2) 0.8109(3) 0.6848(3)
O3 O 0.6613(2) 1.0167(2) 0.8994(3)
O4 O 0.6042(2) 0.7704(2) 0.3259(2)
N1 N 0.5005(2) 0.6544(2) 0.5892(3)
C1 C 0.4966(3) 0.8115(3) 0.6912(4)
C2 C 0.5541(3) 0.6470(3) 0.4112(3)
C3 C 0.4407(3) 0.5143(3) 0.6925(3)
H1 H 0.630(3) 0.739(5) 1.108(6)
H2 H 0.802(5) 0.735(6) 0.674(6)
H3 H 0.488(3) 0.896(3) 0.609(4)
H4 H 0.413(4) 0.798(5) 0.780(6)
H5 H 0.495(3) 0.491(4) 0.803(4)
H6 H 0.336(3) 0.543(3) 0.719(5)
C3B C 0.5593(3) 0.4857(3) 0.3075(3)
C2B C 0.4459(3) 0.3530(3) 0.5888(3)
N1B N 0.4995(2) 0.3456(2) 0.4108(3)
H5B H 0.505(3) 0.509(4) 0.197(4)
H6B H 0.664(3) 0.457(3) 0.281(5)
O4B O 0.3958(2) 0.2296(2) 0.6741(2)
C1B C 0.5034(3) 0.1885(3) 0.3088(4)
P1B P 0.34221(6) 0.15258(6) 0.17664(8)
H3B H 0.512(3) 0.104(3) 0.391(4)
H4B H 0.587(4) 0.202(5) 0.220(6)
O1B O 0.3422(2) 0.2865(2) 0.0213(3)
O2B O 0.2122(2) 0.1891(3) 0.3152(3)
O3B O 0.3387(2) -0.0167(2) 0.1006(3)
H1B H 0.370(3) 0.261(5) -0.108(6)
H2B H 0.198(5) 0.265(6) 0.326(6)
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