#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/11/8101171.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8101171
loop_
_publ_author_name
'Mazurier, Alain'
'Billy, Isabelle'
'Lemoine, Pascale'
'Viossat, Bernard'
'Tomas, Alain'
_publ_section_title
;
Crystal structure of bis(salicylato)(1,10-phenanthroline) (dimethylformamide)
cadmium(II), C₂₇H₂₅CdN₃O₇
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              113
_journal_page_last               114
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C27 H25 Cd N3 O7'
_chemical_formula_weight         615.90
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.58(1)
_cell_angle_beta                 100.77(1)
_cell_angle_gamma                100.79(1)
_cell_formula_units_Z            2
_cell_length_a                   8.743(1)
_cell_length_b                   10.139(1)
_cell_length_c                   16.218(1)
_cell_measurement_temperature    293(2)
_cell_volume                     1308.7(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      1.53
_refine_ls_R_factor_obs          0.0496
_refine_ls_wR_factor_obs         0.1366
_cod_database_code               8101171
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cd1 Cd 0.16394(2) 0.96396(2) 0.209676(13) 0.0384(2) Uani 1 d . .
N1 N 0.0496(4) 1.0544(3) 0.3262(2) 0.0452(7) Uani 1 d . .
C2 C 0.1381(7) 1.1066(5) 0.4114(3) 0.0561(10) Uani 1 d D .
H2 H 0.2467(7) 1.1077(5) 0.4242(3) 0.095(4) Uiso 1 calc RD .
C3 C 0.0697(10) 1.1580(6) 0.4794(3) 0.075(2) Uani 1 d D .
H3 H 0.1310(10) 1.1932(6) 0.5381(3) 0.095(4) Uiso 1 calc RD .
C4 C -0.0891(10) 1.1570(7) 0.4598(4) 0.088(2) Uani 1 d D .
H4 H -0.1360(10) 1.1929(7) 0.5055(4) 0.095(4) Uiso 1 calc RD .
C5 C -0.1817(8) 1.1030(7) 0.3725(4) 0.072(2) Uani 1 d D .
H5 H -0.3021(54) 1.0746(73) 0.3569(50) 0.095(4) Uiso 1 d D .
C12 C -0.1074(5) 1.0501(4) 0.3061(3) 0.0421(8) Uani 1 d . .
N10 N -0.1092(4) 0.9444(3) 0.1529(2) 0.0410(7) Uani 1 d . .
C6 C -0.3567(5) 0.9813(5) 0.1820(4) 0.0566(11) Uani 1 d D .
H6 H -0.4108(83) 1.0335(69) 0.2263(41) 0.095(4) Uiso 1 d D .
C7 C -0.4303(6) 0.9244(7) 0.0914(5) 0.072(2) Uani 1 d D .
H7 H -0.5481(53) 0.9170(70) 0.0683(46) 0.095(4) Uiso 1 d D .
C8 C -0.3436(6) 0.8764(6) 0.0318(4) 0.0678(13) Uani 1 d D .
H8 H -0.3944(76) 0.8496(66) -0.0297(30) 0.095(4) Uiso 1 d D .
C9 C -0.1836(5) 0.8892(5) 0.0655(3) 0.0556(10) Uani 1 d D .
H9 H -0.1149(72) 0.8596(67) 0.0247(38) 0.095(4) Uiso 1 d D .
C11 C -0.1952(5) 0.9901(4) 0.2105(3) 0.0422(8) Uani 1 d . .
O32 O 0.1101(5) 0.7424(4) 0.2337(2) 0.0660(10) Uani 1 d . .
C21 C 0.3361(6) 1.2308(4) 0.2156(3) 0.0489(9) Uani 1 d . .
O21 O 0.1968(5) 1.1992(4) 0.1637(3) 0.0713(11) Uani 1 d . .
C22 C 0.4491(6) 1.3715(4) 0.2319(3) 0.0460(10) Uani 1 d . .
O22 O 0.3821(4) 1.1484(3) 0.2523(3) 0.0631(9) Uani 1 d . .
C23 C 0.4016(6) 1.4660(4) 0.1906(3) 0.0530(10) Uani 1 d . .
O23 O 0.2525(6) 1.4344(5) 0.1351(3) 0.0811(12) Uani 1 d D .
H23 H 0.2012(6) 1.3556(5) 0.1314(3) 0.095(4) Uiso 1 calc RD .
C24 C 0.5089(9) 1.5956(6) 0.2060(5) 0.071(2) Uani 1 d D .
H24 H 0.4745(78) 1.6643(63) 0.1784(45) 0.095(4) Uiso 1 d D .
C25 C 0.6584(8) 1.6316(5) 0.2615(4) 0.077(2) Uani 1 d D .
H25 H 0.7343(68) 1.7237(53) 0.2742(45) 0.095(4) Uiso 1 d D .
C26 C 0.7061(7) 1.5402(6) 0.3053(4) 0.0730(15) Uani 1 d D .
H26 H 0.8190(59) 1.5809(67) 0.3561(38) 0.095(4) Uiso 1 d D .
C27 C 0.5999(6) 1.4097(5) 0.2887(3) 0.0535(10) Uani 1 d D .
H27 H 0.6246(81) 1.3389(60) 0.3092(46) 0.095(4) Uiso 1 d D .
C31 C 0.2365(6) 0.7741(4) 0.2938(3) 0.0493(9) Uani 1 d . .
O31 O 0.3471(5) 0.8854(4) 0.3102(3) 0.0714(10) Uani 1 d . .
C32 C 0.2582(6) 0.6833(4) 0.3510(3) 0.0458(9) Uani 1 d . .
C33 C 0.3892(5) 0.7229(4) 0.4239(3) 0.0525(9) Uani 1 d . .
O33 O 0.5092(5) 0.8420(4) 0.4451(3) 0.0870(14) Uani 1 d D .
H33 H 0.4902(5) 0.8831(4) 0.4090(3) 0.095(4) Uiso 1 calc RD .
C34 C 0.3966(7) 0.6399(6) 0.4795(4) 0.0676(14) Uani 1 d D .
H34 H 0.4957(62) 0.6645(72) 0.5201(42) 0.095(4) Uiso 1 d D .
C35 C 0.2799(8) 0.5200(6) 0.4614(4) 0.0749(14) Uani 1 d D .
H35 H 0.2754(82) 0.4542(61) 0.4929(42) 0.095(4) Uiso 1 d D .
C36 C 0.1517(9) 0.4761(7) 0.3865(5) 0.075(2) Uani 1 d D .
H36 H 0.0448(60) 0.4044(64) 0.3730(46) 0.095(4) Uiso 1 d D .
C37 C 0.1399(6) 0.5588(5) 0.3331(3) 0.0582(11) Uani 1 d D .
H37 H 0.0536(74) 0.5327(75) 0.2779(38) 0.095(4) Uiso 1 d D .
C41 C 0.1784(5) 0.7126(5) 0.0438(3) 0.0478(9) Uani 1 d D .
O41 O 0.1714(4) 0.8381(3) 0.0683(2) 0.0527(7) Uani 1 d . .
H41 H 0.1776(80) 0.6537(65) 0.0825(42) 0.095(4) Uiso 1 d D .
N42 N 0.1877(5) 0.6437(4) -0.0372(2) 0.0546(8) Uani 1 d . .
C43 C 0.2026(9) 0.4978(6) -0.0615(4) 0.088(2) Uani 1 d D .
H431 H 0.2077(9) 0.4661(6) -0.1224(4) 0.095(4) Uiso 1 calc RD .
H432 H 0.1108(9) 0.4375(6) -0.0544(4) 0.095(4) Uiso 1 calc RD .
H433 H 0.2989(9) 0.4936(6) -0.0238(4) 0.095(4) Uiso 1 calc RD .
C44 C 0.1858(8) 0.7121(6) -0.1035(3) 0.0729(14) Uani 1 d D .
H441 H 0.1936(8) 0.6470(6) -0.1577(3) 0.095(4) Uiso 1 calc RD .
H442 H 0.2755(8) 0.7945(6) -0.0830(3) 0.095(4) Uiso 1 calc RD .
H443 H 0.0872(8) 0.7404(6) -0.1140(3) 0.095(4) Uiso 1 calc RD .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O21 2.677(6) . yes
Cd1 O22 2.246(3) . yes
Cd1 O41 2.304(3) . yes
Cd1 N1 2.339(3) . yes
Cd1 N10 2.342(3) . yes
Cd1 O32 2.365(4) . yes
Cd1 O31 2.470(4) . yes
N1 C12 1.340(6) . ?
N1 C2 1.348(5) . ?
C2 C3 1.371(8) . ?
C3 C4 1.363(10) . ?
C4 C5 1.387(9) . ?
C5 C12 1.389(6) . ?
C12 C11 1.486(6) . ?
N10 C11 1.342(5) . ?
N10 C9 1.346(5) . ?
C6 C11 1.378(6) . ?
C6 C7 1.389(9) . ?
C7 C8 1.375(9) . ?
C8 C9 1.371(7) . ?
O32 C31 1.250(6) . ?
C21 O22 1.239(6) . ?
C21 O21 1.269(6) . ?
C21 C22 1.496(6) . ?
C22 C27 1.374(7) . ?
C22 C23 1.397(6) . ?
C23 O23 1.361(7) . ?
C23 C24 1.390(7) . ?
C24 C25 1.358(10) . ?
C25 C26 1.395(9) . ?
C26 C27 1.389(7) . ?
C31 O31 1.266(6) . ?
C31 C32 1.495(6) . ?
C32 C33 1.386(6) . ?
C32 C37 1.392(7) . ?
C33 O33 1.353(6) . ?
C33 C34 1.398(7) . ?
C34 C35 1.351(8) . ?
C35 C36 1.388(9) . ?
C36 C37 1.369(8) . ?
C41 O41 1.237(5) . ?
C41 N42 1.325(5) . ?
N42 C44 1.435(6) . ?
N42 C43 1.455(7) . ?
