#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:33:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180109 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100779.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_7100779
loop_
_publ_author_name
'Le Floch,Pascal'
'Hansjorg Grutzmacher'
'Louis Ricard'
'Claire Thoumazet'
_publ_section_title
;
Dibenzo[a,d]cycloheptenyl Dibenzophosphole Palladium
Dichoride: Synthesis, X-Ray-Crystal Structure and Application in the
Suzuki-Myaura Coupling
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b417716a
_journal_year                    2005
_chemical_formula_sum            'C27 H19 P'
_chemical_formula_weight         374.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.6900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4290(10)
_cell_length_b                   10.1650(10)
_cell_length_c                   18.9660(10)
_cell_measurement_temperature    150.0(1)
_cell_volume                     1968.9(3)
_diffrn_ambient_temperature      150.0(1)
_exptl_crystal_density_diffrn    1.263
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100779
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
P1 P 0.84293(4) 0.03749(4) 0.83423(2) 0.02848(15) Uani 1 1 d . . .
C1 C 1.00971(17) 0.05906(16) 0.88500(9) 0.0285(3) Uani 1 1 d . . .
C2 C 1.12477(19) 0.01071(18) 0.86885(10) 0.0344(4) Uani 1 1 d . . .
H2 H 1.1222 -0.0401 0.8265 0.041 Uiso 1 1 calc R . .
C3 C 1.24375(19) 0.03678(19) 0.91466(11) 0.0383(4) Uani 1 1 d . . .
H3 H 1.3228 0.0047 0.9034 0.046 Uiso 1 1 calc R . .
C4 C 1.24732(19) 0.10955(19) 0.97685(11) 0.0387(4) Uani 1 1 d . . .
H4 H 1.3291 0.1269 1.0079 0.046 Uiso 1 1 calc R . .
C5 C 1.13305(18) 0.15745(18) 0.99433(10) 0.0337(4) Uani 1 1 d . . .
H5 H 1.1365 0.2063 1.0374 0.040 Uiso 1 1 calc R . .
C6 C 1.01322(17) 0.13338(16) 0.94825(9) 0.0278(3) Uani 1 1 d . . .
C7 C 0.88344(17) 0.17917(16) 0.95622(9) 0.0278(3) Uani 1 1 d . . .
C8 C 0.85335(18) 0.25366(18) 1.01248(9) 0.0334(4) Uani 1 1 d . . .
H8 H 0.9207 0.2791 1.0517 0.040 Uiso 1 1 calc R . .
C9 C 0.7248(2) 0.29048(19) 1.01088(10) 0.0383(4) Uani 1 1 d . . .
H9 H 0.7047 0.3427 1.0488 0.046 Uiso 1 1 calc R . .
C10 C 0.62534(19) 0.25192(19) 0.95459(10) 0.0380(4) Uani 1 1 d . . .
H10 H 0.5375 0.2767 0.9546 0.046 Uiso 1 1 calc R . .
C11 C 0.65316(18) 0.17695(17) 0.89794(9) 0.0329(4) Uani 1 1 d . . .
H11 H 0.5849 0.1506 0.8594 0.039 Uiso 1 1 calc R . .
C12 C 0.78246(17) 0.14121(16) 0.89869(9) 0.0283(3) Uani 1 1 d . . .
C13 C 0.84451(16) 0.16078(15) 0.75955(8) 0.0250(3) Uani 1 1 d . . .
H13 H 0.8889 0.2414 0.7830 0.030 Uiso 1 1 calc R . .
C14 C 0.70787(16) 0.20175(16) 0.72366(9) 0.0271(3) Uani 1 1 d . . .
C15 C 0.66796(19) 0.32970(17) 0.73578(10) 0.0335(4) Uani 1 1 d . . .
H15 H 0.7279 0.3880 0.7646 0.040 Uiso 1 1 calc R . .
C16 C 0.5428(2) 0.3727(2) 0.70662(11) 0.0421(5) Uani 1 1 d . . .
H16 H 0.5176 0.4601 0.7152 0.051 Uiso 1 1 calc R . .
C17 C 0.4545(2) 0.2891(2) 0.66514(12) 0.0473(5) Uani 1 1 d . . .
H17 H 0.3685 0.3186 0.6448 0.057 Uiso 1 1 calc R . .
C18 C 0.49192(18) 0.1618(2) 0.65337(11) 0.0422(5) Uani 1 1 d . . .
H18 H 0.4301 0.1040 0.6255 0.051 Uiso 1 1 calc R . .
C19 C 0.61897(17) 0.11585(17) 0.68148(9) 0.0311(4) Uani 1 1 d . . .
C20 C 0.65119(18) -0.01937(18) 0.66369(9) 0.0346(4) Uani 1 1 d . . .
H20 H 0.5810 -0.0806 0.6572 0.042 Uiso 1 1 calc R . .
C21 C 0.76663(19) -0.06693(17) 0.65554(9) 0.0346(4) Uani 1 1 d . . .
H21 H 0.7676 -0.1574 0.6431 0.042 Uiso 1 1 calc R . .
C22 C 0.89198(18) 0.00203(16) 0.66322(9) 0.0294(4) Uani 1 1 d . . .
C23 C 0.9804(2) -0.04260(18) 0.62178(10) 0.0373(4) Uani 1 1 d . . .
H23 H 0.9577 -0.1168 0.5914 0.045 Uiso 1 1 calc R . .
C24 C 1.0994(2) 0.0181(2) 0.62385(11) 0.0427(5) Uani 1 1 d . . .
H24 H 1.1576 -0.0143 0.5954 0.051 Uiso 1 1 calc R . .
C25 C 1.13332(18) 0.1265(2) 0.66776(11) 0.0387(4) Uani 1 1 d . . .
H25 H 1.2148 0.1694 0.6694 0.046 Uiso 1 1 calc R . .
C26 C 1.04762(17) 0.17236(17) 0.70941(9) 0.0316(4) Uani 1 1 d . . .
H26 H 1.0713 0.2472 0.7392 0.038 Uiso 1 1 calc R . .
C27 C 0.92750(16) 0.11132(15) 0.70859(8) 0.0259(3) Uani 1 1 d . . .
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
P1 C12 1.8211(17) . ?
P1 C1 1.8226(18) . ?
P1 C13 1.8938(16) . ?
C1 C2 1.387(2) . ?
C1 C6 1.412(2) . ?
C2 C3 1.388(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.388(3) . ?
C5 C6 1.394(2) . ?
C6 C7 1.468(2) . ?
C7 C8 1.395(2) . ?
C7 C12 1.408(2) . ?
C8 C9 1.386(3) . ?
C9 C10 1.386(3) . ?
C10 C11 1.395(2) . ?
C11 C12 1.394(2) . ?
C13 C14 1.508(2) . ?
C13 C27 1.508(2) . ?
C14 C15 1.399(2) . ?
C14 C19 1.401(2) . ?
C15 C16 1.381(3) . ?
C16 C17 1.377(3) . ?
C17 C18 1.382(3) . ?
C18 C19 1.404(3) . ?
C19 C20 1.470(3) . ?
C20 C21 1.335(3) . ?
C21 C22 1.464(3) . ?
C22 C23 1.403(2) . ?
C22 C27 1.408(2) . ?
C23 C24 1.379(3) . ?
C24 C25 1.384(3) . ?
C25 C26 1.388(3) . ?
C26 C27 1.395(2) . ?
