data_7051270
_journal_name_full  'New Journal of Chemistry'
_journal_year      2000
_publ_section_title
;
Syntheses and Structures of a Range of Metal Complexes with the
Ligand cis,cis-1,3,5-(E,E)-tri(phenylpropenylideneamino)cyclohexane
;
loop_
_publ_author_name
 'Greener, Bryan'
 'Foxon, Simon P'
 'Walton, Paul H'
_chemical_name_common
 '[Cd(Ph-protach)(NO3)(CH3OH)]BPh4, (4)'
_chemical_melting_point  '424-424.5 K'
_chemical_formula_moiety
'C33 H33 Cd N3 2+, N O3 1-, C24 H20 B 1-, 2(C H4 O)'
_chemical_formula_sum  'C59 H61 B Cd N4 O5'
_chemical_formula_weight  1029.33
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a  15.642(3)
_cell_length_b  17.746(4)
_cell_length_c  10.348(3)
_cell_angle_alpha  99.861(19)
_cell_angle_beta  105.154(17)
_cell_angle_gamma  76.486(15)
_cell_volume  2677.1(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.277
_diffrn_ambient_temperature  296(2)
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
Cd1 Cd 0.231712(14) 0.243041(13) 0.32522(2) 0.05246(8) Uani 1 1 d . . .
O1 O 0.29224(17) 0.23313(15) 0.1372(2) 0.0769(6) Uani 1 1 d . . .
O2 O 0.3488(2) 0.32229(17) 0.0902(3) 0.1005(9) Uani 1 1 d . . .
O3 O 0.30299(16) 0.33694(15) 0.2738(2) 0.0769(6) Uani 1 1 d . . .
O4 O 0.38508(14) 0.19123(14) 0.4311(2) 0.0726(6) Uani 1 1 d D . .
H4 H 0.4261(10) 0.2038(3) 0.4125(5) 0.087 Uiso 1 1 d RD . .
O5A O 0.5128(10) 0.1916(6) 0.295(3) 0.154(9) Uani 0.394(17) 1 d PD A 1
H5A H 0.4623 0.2141 0.3044 0.230 Uiso 0.394(17) 1 calc PR A 1
C59A C 0.5628(4) 0.2428(5) 0.3071(7) 0.174(3) Uani 0.394(17) 1 d PD A 1
H59A H 0.5250 0.2918 0.2839 0.261 Uiso 0.394(17) 1 calc PR A 1
H59B H 0.6034 0.2250 0.2480 0.261 Uiso 0.394(17) 1 calc PR A 1
H59C H 0.5970 0.2492 0.3986 0.261 Uiso 0.394(17) 1 calc PR A 1
O5B O 0.5403(4) 0.2251(6) 0.4089(10) 0.115(4) Uani 0.606(17) 1 d PD A 2
H5B H 0.5835 0.2234 0.4742 0.172 Uiso 0.606(17) 1 calc PR A 2
C59B C 0.5628(4) 0.2428(5) 0.3071(7) 0.174(3) Uani 0.606(17) 1 d PD A 2
H59D H 0.6165 0.2070 0.2915 0.261 Uiso 0.606(17) 1 calc PR A 2
H59E H 0.5740 0.2949 0.3265 0.261 Uiso 0.606(17) 1 calc PR A 2
H59F H 0.5145 0.2395 0.2283 0.261 Uiso 0.606(17) 1 calc PR A 2
N1 N 0.19618(16) 0.28414(14) 0.5286(2) 0.0544(6) Uani 1 1 d . . .
N2 N 0.07801(15) 0.29370(14) 0.2393(3) 0.0567(6) Uani 1 1 d . . .
N3 N 0.18909(16) 0.12868(14) 0.3187(2) 0.0539(6) Uani 1 1 d . . .
N4 N 0.31636(16) 0.29621(16) 0.1698(3) 0.0584(6) Uani 1 1 d . . .
C1 C 0.1145(2) 0.26069(18) 0.5433(3) 0.0590(7) Uani 1 1 d . . .
H1 H 0.1088 0.2776 0.6365 0.071 Uiso 1 1 calc R . .
C2 C 0.1230(2) 0.17221(18) 0.5188(3) 0.0618(8) Uani 1 1 d . . .
H2A H 0.0800 0.1588 0.5594 0.074 Uiso 1 1 calc R . .
H2B H 0.1830 0.1485 0.5659 0.074 Uiso 1 1 calc R . .
C3 C 0.1077(2) 0.13544(18) 0.3717(3) 0.0590(7) Uani 1 1 d . . .
H3 H 0.0978 0.0826 0.3689 0.071 Uiso 1 1 calc R . .
C4 C 0.0243(2) 0.1805(2) 0.2820(4) 0.0670(8) Uani 1 1 d . . .
H4A H 0.0254 0.1617 0.1886 0.080 Uiso 1 1 calc R . .
H4B H -0.0290 0.1686 0.2985 0.080 Uiso 1 1 calc R . .
C5 C 0.01518(19) 0.26880(19) 0.3011(3) 0.0615(8) Uani 1 1 d . . .
H5 H -0.0466 0.2915 0.2560 0.074 Uiso 1 1 calc R . .
C6 C 0.0297(2) 0.3018(2) 0.4507(3) 0.0643(8) Uani 1 1 d . . .
H6A H 0.0325 0.3565 0.4584 0.077 Uiso 1 1 calc R . .
H6B H -0.0225 0.2991 0.4824 0.077 Uiso 1 1 calc R . .
C7 C 0.2393(2) 0.32496(18) 0.6276(3) 0.0613(8) Uani 1 1 d . . .
H7 H 0.2202 0.3357 0.7079 0.074 Uiso 1 1 calc R . .
C8 C 0.3160(2) 0.35514(18) 0.6214(3) 0.0618(8) Uani 1 1 d . . .
H8 H 0.3375 0.3419 0.5432 0.074 Uiso 1 1 calc R . .
C9 C 0.3571(2) 0.40079(19) 0.7217(3) 0.0663(8) Uani 1 1 d . . .
H9 H 0.3358 0.4111 0.8002 0.080 Uiso 1 1 calc R . .
C10 C 0.4322(2) 0.43653(19) 0.7224(3) 0.0646(8) Uani 1 1 d . . .
C11 C 0.4864(2) 0.4106(2) 0.6300(4) 0.0786(10) Uani 1 1 d . . .
H11 H 0.4748 0.3689 0.5648 0.094 Uiso 1 1 calc R . .
C12 C 0.5567(3) 0.4455(3) 0.6331(4) 0.0924(12) Uani 1 1 d . . .
H12 H 0.5929 0.4268 0.5715 0.111 Uiso 1 1 calc R . .
C13 C 0.5735(3) 0.5081(3) 0.7273(5) 0.0950(13) Uani 1 1 d . . .
H13 H 0.6204 0.5324 0.7284 0.114 Uiso 1 1 calc R . .
C14 C 0.5215(3) 0.5346(2) 0.8193(5) 0.0989(13) Uani 1 1 d . . .
H14 H 0.5333 0.5769 0.8833 0.119 Uiso 1 1 calc R . .
C15 C 0.4517(3) 0.4994(2) 0.8182(4) 0.0861(11) Uani 1 1 d . . .
H15 H 0.4171 0.5178 0.8820 0.103 Uiso 1 1 calc R . .
C16 C 0.0434(2) 0.33199(18) 0.1376(3) 0.0591(7) Uani 1 1 d . . .
H16 H -0.0181 0.3359 0.0996 0.071 Uiso 1 1 calc R . .
C17 C 0.0938(2) 0.36932(17) 0.0784(3) 0.0579(7) Uani 1 1 d . . .
H17 H 0.1542 0.3690 0.1199 0.069 Uiso 1 1 calc R . .
C18 C 0.0581(2) 0.40415(17) -0.0324(3) 0.0592(7) Uani 1 1 d . . .
H18 H -0.0005 0.3990 -0.0771 0.071 Uiso 1 1 calc R . .
C19 C 0.1016(2) 0.44998(17) -0.0919(3) 0.0590(7) Uani 1 1 d . . .
C20 C 0.0653(3) 0.4665(2) -0.2242(4) 0.0773(10) Uani 1 1 d . . .
H20 H 0.0154 0.4465 -0.2757 0.093 Uiso 1 1 calc R . .
C21 C 0.1034(4) 0.5128(3) -0.2793(5) 0.0972(14) Uani 1 1 d . . .
H21 H 0.0807 0.5218 -0.3690 0.117 Uiso 1 1 calc R . .
C22 C 0.1742(4) 0.5455(2) -0.2025(6) 0.1032(15) Uani 1 1 d . . .
H22 H 0.1977 0.5783 -0.2390 0.124 Uiso 1 1 calc R . .
C23 C 0.2105(3) 0.5299(2) -0.0718(5) 0.0915(12) Uani 1 1 d . . .
H23 H 0.2586 0.5520 -0.0197 0.110 Uiso 1 1 calc R . .
C24 C 0.1755(2) 0.4814(2) -0.0180(4) 0.0711(9) Uani 1 1 d . . .
H24 H 0.2019 0.4694 0.0695 0.085 Uiso 1 1 calc R . .
C25 C 0.2248(2) 0.06095(19) 0.2713(3) 0.0597(7) Uani 1 1 d . . .
H25 H 0.1955 0.0202 0.2661 0.072 Uiso 1 1 calc R . .
C26 C 0.3073(2) 0.04298(18) 0.2251(3) 0.0596(7) Uani 1 1 d . . .
H26 H 0.3352 0.0835 0.2228 0.072 Uiso 1 1 calc R . .
C27 C 0.3450(2) -0.02996(19) 0.1856(3) 0.0651(8) Uani 1 1 d . . .
H27 H 0.3108 -0.0677 0.1776 0.078 Uiso 1 1 calc R . .
C28 C 0.4331(2) -0.0576(2) 0.1536(3) 0.0673(8) Uani 1 1 d . . .
C29 C 0.4944(3) -0.0093(3) 0.1713(4) 0.0837(11) Uani 1 1 d . . .
H29 H 0.4795 0.0431 0.2042 0.100 Uiso 1 1 calc R . .
C30 C 0.5772(3) -0.0387(4) 0.1403(4) 0.1083(15) Uani 1 1 d . . .
H30 H 0.6173 -0.0058 0.1500 0.130 Uiso 1 1 calc R . .
C31 C 0.6008(4) -0.1157(5) 0.0957(5) 0.133(2) Uani 1 1 d . . .
H31 H 0.6576 -0.1352 0.0774 0.160 Uiso 1 1 calc R . .
C32 C 0.5425(4) -0.1638(4) 0.0778(5) 0.131(2) Uani 1 1 d . . .
H32 H 0.5588 -0.2161 0.0459 0.157 Uiso 1 1 calc R . .
C33 C 0.4579(3) -0.1356(2) 0.1066(4) 0.0966(13) Uani 1 1 d . . .
H33 H 0.4180 -0.1691 0.0944 0.116 Uiso 1 1 calc R . .
C34 C -0.0471(2) 0.17036(17) -0.2004(3) 0.0546(7) Uani 1 1 d . . .
C35 C 0.0220(2) 0.2110(2) -0.1827(3) 0.0605(7) Uani 1 1 d . . .
H35 H 0.0078 0.2599 -0.2130 0.073 Uiso 1 1 calc R . .
C36 C 0.1109(2) 0.1820(2) -0.1220(3) 0.0739(9) Uani 1 1 d . . .
H36 H 0.1547 0.2116 -0.1111 0.089 Uiso 1 1 calc R . .
C37 C 0.1349(3) 0.1098(3) -0.0778(3) 0.0849(12) Uani 1 1 d . . .
H37 H 0.1948 0.0896 -0.0387 0.102 Uiso 1 1 calc R . .
C38 C 0.0693(3) 0.0681(2) -0.0920(4) 0.0871(11) Uani 1 1 d . . .
H38 H 0.0845 0.0196 -0.0602 0.105 Uiso 1 1 calc R . .
C39 C -0.0190(2) 0.0969(2) -0.1529(4) 0.0761(9) Uani 1 1 d . . .
H39 H -0.0619 0.0665 -0.1631 0.091 Uiso 1 1 calc R . .
C40 C -0.1870(2) 0.13235(17) -0.3876(3) 0.0598(8) Uani 1 1 d . . .
C41 C -0.1288(3) 0.0884(2) -0.4673(4) 0.0788(10) Uani 1 1 d . . .
H41 H -0.0701 0.0969 -0.4477 0.095 Uiso 1 1 calc R . .
C42 C -0.1537(4) 0.0332(2) -0.5733(4) 0.1023(15) Uani 1 1 d . . .
H42 H -0.1125 0.0064 -0.6240 0.123 Uiso 1 1 calc R . .
C43 C -0.2379(4) 0.0182(3) -0.6034(5) 0.1164(19) Uani 1 1 d . . .
H43 H -0.2549 -0.0189 -0.6750 0.140 Uiso 1 1 calc R . .
C44 C -0.2981(3) 0.0579(3) -0.5279(5) 0.1009(15) Uani 1 1 d . . .
H44 H -0.3558 0.0469 -0.5474 0.121 Uiso 1 1 calc R . .
C45 C -0.2731(2) 0.1155(2) -0.4204(4) 0.0741(9) Uani 1 1 d . . .
H45 H -0.3150 0.1426 -0.3710 0.089 Uiso 1 1 calc R . .
C46 C -0.16990(18) 0.28047(17) -0.3485(3) 0.0505(6) Uani 1 1 d . . .
C47 C -0.2012(2) 0.28192(19) -0.4867(3) 0.0596(7) Uani 1 1 d . . .
H47 H -0.2085 0.2352 -0.5409 0.072 Uiso 1 1 calc R . .
C48 C -0.2221(2) 0.3494(2) -0.5477(3) 0.0735(9) Uani 1 1 d . . .
H48 H -0.2439 0.3474 -0.6407 0.088 Uiso 1 1 calc R . .
C49 C -0.2110(2) 0.4193(2) -0.4725(4) 0.0733(9) Uani 1 1 d . . .
H49 H -0.2249 0.4648 -0.5135 0.088 Uiso 1 1 calc R . .
C50 C -0.1789(2) 0.42102(19) -0.3352(4) 0.0706(9) Uani 1 1 d . . .
H50 H -0.1702 0.4678 -0.2826 0.085 Uiso 1 1 calc R . .
C51 C -0.1597(2) 0.35298(18) -0.2754(3) 0.0615(8) Uani 1 1 d . . .
H51 H -0.1389 0.3557 -0.1823 0.074 Uiso 1 1 calc R . .
C52 C -0.2152(2) 0.22808(18) -0.1560(3) 0.0560(7) Uani 1 1 d . . .
C53 C -0.2995(2) 0.2774(2) -0.1808(3) 0.0707(9) Uani 1 1 d . . .
H53 H -0.3231 0.2924 -0.2669 0.085 Uiso 1 1 calc R . .
C54 C -0.3507(3) 0.3057(2) -0.0850(4) 0.0826(10) Uani 1 1 d . . .
H54 H -0.4064 0.3391 -0.1072 0.099 Uiso 1 1 calc R . .
C55 C -0.3183(3) 0.2841(3) 0.0419(4) 0.0895(12) Uani 1 1 d . . .
H55 H -0.3514 0.3031 0.1074 0.107 Uiso 1 1 calc R . .
C56 C -0.2371(3) 0.2344(3) 0.0715(4) 0.0921(12) Uani 1 1 d . . .
H56 H -0.2153 0.2185 0.1573 0.110 Uiso 1 1 calc R . .
C57 C -0.1862(2) 0.2068(2) -0.0257(3) 0.0786(10) Uani 1 1 d . . .
H57 H -0.1308 0.1731 -0.0025 0.094 Uiso 1 1 calc R . .
C58 C 0.4172(3) 0.1451(3) 0.5394(5) 0.1144(16) Uani 1 1 d . . .
H58A H 0.4527 0.1726 0.6146 0.172 Uiso 1 1 calc R . .
H58B H 0.4540 0.0967 0.5116 0.172 Uiso 1 1 calc R . .
H58C H 0.3669 0.1348 0.5654 0.172 Uiso 1 1 calc R . .
B1 B -0.1538(2) 0.2020(2) -0.2719(3) 0.0548(8) Uani 1 1 d . . .
_eof