data_2002037
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 33
_journal_page_last 36
loop_
_publ_author_name
'Lebuis, A.-M.'
'Roux, C.'
'Beauchamp, A.L.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C38 H35 Br2 O2 P2 Re1'
_chemical_formula_weight 931.66
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_symmetry_space_group_name_Hall '-C 2yc'
_cell_length_a 12.284(7)
_cell_length_b 14.509(4)
_cell_length_c 19.308(7)
_cell_angle_alpha  90
_cell_angle_beta 93.33(4)
_cell_angle_gamma  90
_cell_volume 3435(3)
_cell_formula_units_Z 4
_exptl_crystal_density_diffrn 1.801
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 1816
_exptl_absorpt_coefficient_mu 6.03
_diffrn_radiation_type Mo
_diffrn_radiation_wavelength 0.71069
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Re .0 .24904(6) .25000 .030
Br .19094(5) .25190(10) .31164(3) .044
P .09980(10)
   .2538(3) .13770(10)
 .033
O(1) .0 .1334(4) .2500 .038
O(2) .0 .3796(4) .2500 .039
C(1) .0353(12) .4585(9) .2857(7) .047
C(2) -.018(2)   .5449(8) .2506(16) .056
C(11) .1381(5) .1375(4) .1115(3) .032
C(12) .1773(6) .0770(4) .1603(3) .041
C(13) .2087(7) -.0114(5) .1427(4) .061
C(14) .1986(7) -.0379(5) .0750(4) .070
C(15) .1559(7) .0197(5) .0256(4) .064
C(16) .1261(6) .1080(5) .0424(3) .043
C(21) .0318(6) .3007(4) .0583(3) .034
C(22) -.0670(6) .2674(6) .0344(3) .047
C(23) -.1182(6) .2973(6) -.0269(3) .057
C(24) -.0693(7) .3636(6) -.0641(4) .061
C(25) .0280(7) .3992(5) -.0421(4) .070
C(26) .0791(6) .3674(5) .0191(3) .049
C(31) .2262(6) .3182(4) .1475(3) .040
C(32) .2243(6) .4125(5) .1617(4) .051
C(33) .3151(7) .4637(5) .1692(4) .073
C(34) .4168(8) .4217(6) .1666(4) .084
C(35) .4208(7) .3307(6) .1531(5) .075
C(36) .3283(6) .2780(4) .1424(3) .051
H(1) .015 .455 .332 ?
H(2) .112 .463 .285 ?
H(3) .044 .530 .205 ?
H(4) -.076 .565 .277 ?
H(5) .035 .593 .249 ?
H(12) .183 .096 .208 ?
H(13) .237 -.053 .177 ?
H(14) .222 -.098 .062 ?
H(15) .146 -.001 -.021 ?
H(16) .098 .149 .007 ?
H(22) -.102 .222 .061 ?
H(23) -.186 .272 -.043 ?
H(24) -.104 .385 -.106 ?
H(25) .061 .446 -.068 ?
H(26) .148 .392 .034 ?
H(32) .156 .442 .166 ?
H(33) .310 .528 .176 ?
H(34) .482 .457 .174 ?
H(35) .490 .302 .151 ?
H(36) .334 .214 .131 ?