#------------------------------------------------------------------------------
#$Date: 2017-02-14 09:57:35 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192058 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/23/4062388.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_4062388
loop_
_publ_author_name
'Alexander, Jacob S.'
'Ruhlandt-Senge, Karin'
'Hope, Håkon'
_publ_section_title
;
 Synthesis and Preparation of Alkaline-Earth-Metal Triphenylmethanides
 M(CPh₃)₂(18-crown-6)(HMPA)₂ and the Ether Scission Products
 [M(C₁₂H₂₃O₆)(N(SiMe₃)₂)]₂ (M = Sr, Ba)
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              4933
_journal_page_last               4937
_journal_paper_doi               10.1021/om034043a
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C70 H106 N6 O10 P2 Sr'
_chemical_formula_weight         1341.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.439(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9225(10)
_cell_length_b                   21.0331(17)
_cell_length_c                   13.2066(10)
_cell_measurement_temperature    98(2)
_cell_volume                     3530.1(5)
_diffrn_ambient_temperature      98(2)
_exptl_crystal_density_diffrn    1.262
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4062388
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Sr1 Sr 0.5000 0.0000 1.0000 0.01761(10) Uani 1 2 d S . .
C1 C 0.09986(19) 0.22117(12) 0.77966(19) 0.0198(5) Uani 1 1 d . . .
C2 C 0.11481(19) 0.17405(12) 0.70237(18) 0.0201(5) Uani 1 1 d . . .
C3 C 0.05633(19) 0.11685(12) 0.68961(19) 0.0216(5) Uani 1 1 d . . .
H3A H 0.0050 0.1096 0.7316 0.026 Uiso 1 1 calc R . .
C4 C 0.0709(2) 0.07100(12) 0.6185(2) 0.0259(6) Uani 1 1 d . . .
H4A H 0.0297 0.0333 0.6128 0.031 Uiso 1 1 calc R . .
C5 C 0.1446(2) 0.07908(14) 0.5555(2) 0.0310(6) Uani 1 1 d . . .
H5A H 0.1554 0.0472 0.5076 0.037 Uiso 1 1 calc R . .
C6 C 0.2023(2) 0.13537(14) 0.5644(2) 0.0331(7) Uani 1 1 d . . .
H6A H 0.2526 0.1422 0.5212 0.040 Uiso 1 1 calc R . .
C7 C 0.1877(2) 0.18142(13) 0.63523(19) 0.0258(6) Uani 1 1 d . . .
H7A H 0.2280 0.2194 0.6389 0.031 Uiso 1 1 calc R . .
C8 C 0.18566(19) 0.26083(11) 0.82951(18) 0.0187(5) Uani 1 1 d . . .
C9 C 0.2927(2) 0.24332(12) 0.8389(2) 0.0250(6) Uani 1 1 d . . .
H9A H 0.3093 0.2037 0.8112 0.030 Uiso 1 1 calc R . .
C10 C 0.3748(2) 0.28172(13) 0.8869(2) 0.0304(6) Uani 1 1 d . . .
H10A H 0.4453 0.2678 0.8907 0.036 Uiso 1 1 calc R . .
C11 C 0.3558(2) 0.33990(13) 0.9294(2) 0.0299(6) Uani 1 1 d . . .
H11A H 0.4119 0.3659 0.9627 0.036 Uiso 1 1 calc R . .
C12 C 0.2516(2) 0.35866(13) 0.92113(19) 0.0254(6) Uani 1 1 d . . .
H12A H 0.2361 0.3983 0.9495 0.031 Uiso 1 1 calc R . .
C13 C 0.1699(2) 0.32095(12) 0.87266(19) 0.0228(5) Uani 1 1 d . . .
H13A H 0.0999 0.3360 0.8680 0.027 Uiso 1 1 calc R . .
C14 C -0.0042(2) 0.22819(12) 0.8071(2) 0.0230(5) Uani 1 1 d . . .
C15 C -0.0989(2) 0.22179(12) 0.7346(2) 0.0284(6) Uani 1 1 d . . .
H15A H -0.0957 0.2109 0.6655 0.034 Uiso 1 1 calc R . .
C16 C -0.1965(2) 0.23108(14) 0.7627(3) 0.0406(8) Uani 1 1 d . . .
H16A H -0.2585 0.2273 0.7120 0.049 Uiso 1 1 calc R . .
C17 C -0.2051(3) 0.24565(16) 0.8627(3) 0.0500(9) Uani 1 1 d . . .
H17A H -0.2723 0.2523 0.8806 0.060 Uiso 1 1 calc R . .
C18 C -0.1152(3) 0.25043(16) 0.9362(3) 0.0459(9) Uani 1 1 d . . .
H18A H -0.1201 0.2591 1.0057 0.055 Uiso 1 1 calc R . .
C19 C -0.0174(2) 0.24259(14) 0.9086(2) 0.0336(7) Uani 1 1 d . . .
H19A H 0.0436 0.2471 0.9604 0.040 Uiso 1 1 calc R . .
C20 C 0.2629(2) 0.09418(13) 0.9564(2) 0.0310(6) Uani 1 1 d . . .
H20A H 0.2258 0.1348 0.9370 0.037 Uiso 1 1 calc R . .
H20B H 0.2366 0.0762 1.0163 0.037 Uiso 1 1 calc R . .
O1 O 0.37410(14) 0.10485(8) 0.98222(14) 0.0262(4) Uani 1 1 d . . .
C21 C 0.3985(2) 0.15095(13) 1.0627(2) 0.0324(7) Uani 1 1 d . . .
H21A H 0.3808 0.1339 1.1273 0.039 Uiso 1 1 calc R . .
H21B H 0.3567 0.1901 1.0440 0.039 Uiso 1 1 calc R . .
C22 C 0.5125(2) 0.16578(13) 1.0775(2) 0.0333(7) Uani 1 1 d . . .
H22A H 0.5301 0.1837 1.0134 0.040 Uiso 1 1 calc R . .
H22B H 0.5314 0.1974 1.1333 0.040 Uiso 1 1 calc R . .
O2 O 0.56938(14) 0.10750(8) 1.10390(14) 0.0269(4) Uani 1 1 d . . .
C23 C 0.6805(2) 0.11858(14) 1.1215(2) 0.0317(6) Uani 1 1 d . . .
H23A H 0.6987 0.1550 1.1687 0.038 Uiso 1 1 calc R . .
H23B H 0.7035 0.1284 1.0557 0.038 Uiso 1 1 calc R . .
C24 C 0.7337(2) 0.05976(14) 1.1678(2) 0.0306(6) Uani 1 1 d . . .
H24A H 0.8110 0.0647 1.1774 0.037 Uiso 1 1 calc R . .
H24B H 0.7144 0.0515 1.2358 0.037 Uiso 1 1 calc R . .
O3 O 0.70006(15) 0.00836(8) 1.09931(14) 0.0263(4) Uani 1 1 d . . .
C25 C 0.7573(2) -0.04862(13) 1.1321(2) 0.0313(6) Uani 1 1 d . . .
H25A H 0.7331 -0.0669 1.1928 0.038 Uiso 1 1 calc R . .
H25B H 0.8335 -0.0394 1.1510 0.038 Uiso 1 1 calc R . .
O4 O 0.57843(14) 0.03332(9) 0.85653(13) 0.0238(4) Uani 1 1 d . . .
P1 P 0.60740(5) 0.04482(3) 0.75422(5) 0.01850(15) Uani 1 1 d . . .
N1 N 0.73593(16) 0.03975(11) 0.76369(16) 0.0235(5) Uani 1 1 d . . .
C26 C 0.8033(2) 0.06142(15) 0.8600(2) 0.0340(7) Uani 1 1 d . . .
H26A H 0.8774 0.0558 0.8547 0.051 Uiso 1 1 calc R . .
H26B H 0.7876 0.0364 0.9179 0.051 Uiso 1 1 calc R . .
H26C H 0.7895 0.1065 0.8711 0.051 Uiso 1 1 calc R . .
C27 C 0.7859(2) 0.04877(16) 0.6746(2) 0.0354(7) Uani 1 1 d . . .
H27A H 0.8623 0.0441 0.6954 0.053 Uiso 1 1 calc R . .
H27B H 0.7697 0.0914 0.6463 0.053 Uiso 1 1 calc R . .
H27C H 0.7595 0.0169 0.6222 0.053 Uiso 1 1 calc R . .
N2 N 0.56334(16) -0.00623(10) 0.66126(16) 0.0220(5) Uani 1 1 d . . .
C28 C 0.6107(2) -0.06943(13) 0.6589(2) 0.0335(7) Uani 1 1 d . . .
H28A H 0.5743 -0.0929 0.5988 0.050 Uiso 1 1 calc R . .
H28B H 0.6041 -0.0926 0.7218 0.050 Uiso 1 1 calc R . .
H28C H 0.6852 -0.0650 0.6545 0.050 Uiso 1 1 calc R . .
C29 C 0.4492(2) -0.00652(14) 0.6226(2) 0.0311(6) Uani 1 1 d . . .
H29A H 0.4323 -0.0385 0.5682 0.047 Uiso 1 1 calc R . .
H29B H 0.4270 0.0355 0.5948 0.047 Uiso 1 1 calc R . .
H29C H 0.4122 -0.0167 0.6791 0.047 Uiso 1 1 calc R . .
N3 N 0.55741(17) 0.11303(10) 0.70991(16) 0.0233(5) Uani 1 1 d . . .
C30 C 0.5638(2) 0.13612(14) 0.6070(2) 0.0305(6) Uani 1 1 d . . .
H30A H 0.5294 0.1777 0.5960 0.046 Uiso 1 1 calc R . .
H30B H 0.5286 0.1060 0.5555 0.046 Uiso 1 1 calc R . .
H30C H 0.6379 0.1402 0.6004 0.046 Uiso 1 1 calc R . .
C31 C 0.5042(3) 0.15606(17) 0.7671(2) 0.0516(10) Uani 1 1 d . . .
H31A H 0.4816 0.1936 0.7250 0.077 Uiso 1 1 calc R . .
H31B H 0.5521 0.1690 0.8299 0.077 Uiso 1 1 calc R . .
H31C H 0.4426 0.1350 0.7854 0.077 Uiso 1 1 calc R . .
O1S O -0.0011(2) 0.05443(14) 0.1717(3) 0.0597(12) Uani 0.658(9) 1 d P A 1
C1S C 0.0171(6) 0.0910(3) 0.2630(5) 0.0446(17) Uani 0.658(9) 1 d P A 1
H1SA H 0.0652 0.0681 0.3177 0.054 Uiso 0.658(9) 1 calc PR A 1
H1SB H -0.0501 0.0987 0.2870 0.054 Uiso 0.658(9) 1 calc PR A 1
C2S C 0.0647(7) 0.1524(3) 0.2402(7) 0.061(2) Uani 0.658(9) 1 d P A 1
H2SA H 0.0121 0.1871 0.2322 0.073 Uiso 0.658(9) 1 calc PR A 1
H2SB H 0.1244 0.1640 0.2954 0.073 Uiso 0.658(9) 1 calc PR A 1
C3S C 0.1005(7) 0.1398(4) 0.1435(7) 0.060(2) Uani 0.658(9) 1 d P A 1
H3SA H 0.1725 0.1218 0.1566 0.072 Uiso 0.658(9) 1 calc PR A 1
H3SB H 0.1005 0.1793 0.1028 0.072 Uiso 0.658(9) 1 calc PR A 1
C4S C 0.0250(6) 0.0937(4) 0.0891(5) 0.0448(18) Uani 0.658(9) 1 d P A 1
H4SA H -0.0383 0.1153 0.0509 0.054 Uiso 0.658(9) 1 calc PR A 1
H4SB H 0.0572 0.0679 0.0402 0.054 Uiso 0.658(9) 1 calc PR A 1
O1S' O -0.0011(2) 0.05443(14) 0.1717(3) 0.0597(12) Uani 0.34 1 d P A 2
C1S' C 0.063(2) 0.1057(16) 0.2335(14) 0.139(13) Uani 0.342(9) 1 d P A 2
H1SC H 0.1382 0.0946 0.2504 0.166 Uiso 0.342(9) 1 calc PR A 2
H1SD H 0.0361 0.1156 0.2975 0.166 Uiso 0.342(9) 1 calc PR A 2
C2S' C 0.042(3) 0.1617(11) 0.1535(18) 0.143(13) Uani 0.342(9) 1 d P A 2
H2SC H -0.0059 0.1945 0.1738 0.172 Uiso 0.342(9) 1 calc PR A 2
H2SD H 0.1074 0.1818 0.1411 0.172 Uiso 0.342(9) 1 calc PR A 2
C3S' C -0.0117(10) 0.1223(6) 0.0622(11) 0.052(4) Uani 0.342(9) 1 d P A 2
H3SC H -0.0874 0.1330 0.0441 0.063 Uiso 0.342(9) 1 calc PR A 2
H3SD H 0.0215 0.1301 0.0015 0.063 Uiso 0.342(9) 1 calc PR A 2
C4S' C 0.0013(14) 0.0596(9) 0.0932(17) 0.081(6) Uani 0.342(9) 1 d P A 2
H4SC H -0.0551 0.0335 0.0524 0.098 Uiso 0.342(9) 1 calc PR A 2
H4SD H 0.0697 0.0439 0.0797 0.098 Uiso 0.342(9) 1 calc PR A 2
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
Sr1 O4 2.4091(17) . ?
Sr1 O4 2.4091(17) 3_657 ?
Sr1 O3 2.6844(18) 3_657 ?
Sr1 O3 2.6844(18) . ?
Sr1 O2 2.7117(17) . ?
Sr1 O2 2.7117(17) 3_657 ?
Sr1 O1 2.7252(17) . ?
Sr1 O1 2.7252(17) 3_657 ?
C1 C8 1.447(3) . ?
C1 C2 1.461(3) . ?
C1 C14 1.462(3) . ?
C2 C7 1.414(4) . ?
C2 C3 1.414(3) . ?
C3 C4 1.383(4) . ?
C4 C5 1.383(4) . ?
C5 C6 1.393(4) . ?
C6 C7 1.383(4) . ?
C8 C9 1.416(3) . ?
C8 C13 1.417(3) . ?
C9 C10 1.391(4) . ?
C10 C11 1.386(4) . ?
C11 C12 1.389(4) . ?
C12 C13 1.381(4) . ?
C14 C19 1.415(4) . ?
C14 C15 1.417(4) . ?
C15 C16 1.392(4) . ?
C16 C17 1.379(5) . ?
C17 C18 1.376(5) . ?
C18 C19 1.387(4) . ?
C20 O1 1.434(3) . ?
C20 C25 1.497(4) 3_657 ?
O1 C21 1.431(3) . ?
C21 C22 1.484(4) . ?
C22 O2 1.439(3) . ?
O2 C23 1.431(3) . ?
C23 C24 1.492(4) . ?
C24 O3 1.426(3) . ?
O3 C25 1.434(3) . ?
C25 C20 1.497(4) 3_657 ?
O4 P1 1.4859(18) . ?
P1 N3 1.637(2) . ?
P1 N1 1.646(2) . ?
P1 N2 1.653(2) . ?
N1 C27 1.453(3) . ?
N1 C26 1.477(3) . ?
N2 C28 1.466(3) . ?
N2 C29 1.471(3) . ?
N3 C31 1.432(4) . ?
N3 C30 1.460(3) . ?
O1S C1S 1.414(7) . ?
O1S C4S 1.455(8) . ?
C1S C2S 1.484(10) . ?
C2S C3S 1.459(12) . ?
C3S C4S 1.468(11) . ?
C1S' C2S' 1.57(3) . ?
C2S' C3S' 1.52(2) . ?
C3S' C4S' 1.380(18) . ?
