#------------------------------------------------------------------------------
#$Date: 2018-08-16 18:56:10 +0300 (Thu, 16 Aug 2018) $
#$Revision: 209813 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060967.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_4060967
loop_
_publ_author_name
'Ionkin, Alex S.'
'Marshall, William J.'
'Fish, Brian M.'
_publ_section_title
;
 Synthesis and Structural Characterization of a Series of Novel
 Polyaromatic Ligands Containing Pyrene and Related Biscyclometalated
 Iridium(III) Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1461
_journal_page_last               1471
_journal_paper_doi               10.1021/om0510775
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C24 H26 Br P Pd'
_chemical_formula_weight         531.73
_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                 108.464(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.327(3)
_cell_length_b                   12.964(3)
_cell_length_c                   16.075(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2436.7(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.449
_cod_duplicate_entry             4074992
_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'
_cod_database_code               4060967
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
Pd1 Pd 0.04156(3) 0.41252(2) 0.41777(2) 0.02465(10) Uani 1 1 d . . .
Br1 Br -0.12277(4) 0.43464(3) 0.48159(3) 0.03399(13) Uani 1 1 d . . .
P1 P -0.02629(9) 0.27803(8) 0.32683(8) 0.0254(2) Uani 1 1 d . . .
C1 C 0.1720(4) 0.4063(3) 0.3664(3) 0.0274(9) Uani 1 1 d . . .
C2 C 0.1622(3) 0.3391(3) 0.2925(3) 0.0247(9) Uani 1 1 d . . .
C3 C 0.2476(4) 0.3416(3) 0.2506(3) 0.0275(9) Uani 1 1 d . . .
C4 C 0.3424(4) 0.4091(3) 0.2803(3) 0.0319(10) Uani 1 1 d . . .
C5 C 0.3537(4) 0.4704(3) 0.3554(3) 0.0324(10) Uani 1 1 d . . .
C6 C 0.2670(4) 0.4661(3) 0.3976(3) 0.0283(9) Uani 1 1 d . . .
H6A H 0.2761 0.5053 0.4478 0.034 Uiso 1 1 calc R . .
C7 C 0.0710(3) 0.2695(3) 0.2632(3) 0.0266(9) Uani 1 1 d . . .
C8 C 0.0680(4) 0.2005(3) 0.1956(3) 0.0332(10) Uani 1 1 d . . .
H8A H 0.0100 0.1516 0.1789 0.040 Uiso 1 1 calc R . .
C9 C 0.1493(4) 0.2035(3) 0.1533(3) 0.0326(10) Uani 1 1 d . . .
H9A H 0.1444 0.1573 0.1080 0.039 Uiso 1 1 calc R . .
C10 C 0.2399(4) 0.2755(3) 0.1777(3) 0.0319(10) Uani 1 1 d . . .
C11 C 0.3241(4) 0.2840(4) 0.1334(3) 0.0376(11) Uani 1 1 d . . .
H11A H 0.3181 0.2426 0.0849 0.045 Uiso 1 1 calc R . .
C12 C 0.4113(4) 0.3507(4) 0.1610(3) 0.0395(12) Uani 1 1 d . . .
H12A H 0.4638 0.3555 0.1304 0.047 Uiso 1 1 calc R . .
C13 C 0.4258(4) 0.4148(3) 0.2363(3) 0.0370(11) Uani 1 1 d . . .
C14 C 0.5194(4) 0.4806(4) 0.2703(4) 0.0467(14) Uani 1 1 d . . .
H14A H 0.5745 0.4850 0.2421 0.056 Uiso 1 1 calc R . .
C15 C 0.5323(4) 0.5386(4) 0.3438(4) 0.0510(14) Uani 1 1 d . . .
H15A H 0.5961 0.5806 0.3656 0.061 Uiso 1 1 calc R . .
C16 C 0.4496(4) 0.5346(4) 0.3860(4) 0.0447(13) Uani 1 1 d . . .
H16A H 0.4582 0.5752 0.4353 0.054 Uiso 1 1 calc R . .
C17 C -0.1751(4) 0.2989(3) 0.2477(3) 0.0303(10) Uani 1 1 d . . .
C18 C -0.1989(4) 0.2380(4) 0.1623(3) 0.0360(11) Uani 1 1 d . . .
H18A H -0.2771 0.2479 0.1269 0.054 Uiso 1 1 calc R . .
H18B H -0.1852 0.1660 0.1755 0.054 Uiso 1 1 calc R . .
H18C H -0.1492 0.2618 0.1308 0.054 Uiso 1 1 calc R . .
C19 C -0.2663(4) 0.2747(3) 0.2907(3) 0.0371(11) Uani 1 1 d . . .
H19A H -0.3402 0.2934 0.2516 0.056 Uiso 1 1 calc R . .
H19B H -0.2509 0.3132 0.3442 0.056 Uiso 1 1 calc R . .
H19C H -0.2651 0.2023 0.3034 0.056 Uiso 1 1 calc R . .
C20 C -0.1805(4) 0.4142(3) 0.2239(3) 0.0379(11) Uani 1 1 d . . .
H20A H -0.2524 0.4290 0.1801 0.057 Uiso 1 1 calc R . .
H20B H -0.1192 0.4308 0.2014 0.057 Uiso 1 1 calc R . .
H20C H -0.1733 0.4548 0.2753 0.057 Uiso 1 1 calc R . .
C21 C -0.0127(4) 0.1517(3) 0.3871(3) 0.0304(10) Uani 1 1 d . . .
C22 C -0.0614(4) 0.1629(3) 0.4634(3) 0.0375(11) Uani 1 1 d . . .
H22A H -0.0505 0.0996 0.4960 0.056 Uiso 1 1 calc R . .
H22B H -0.1416 0.1782 0.4407 0.056 Uiso 1 1 calc R . .
H22C H -0.0226 0.2178 0.5012 0.056 Uiso 1 1 calc R . .
C23 C -0.0702(4) 0.0617(3) 0.3291(3) 0.0401(12) Uani 1 1 d . . .
H23A H -0.0572 -0.0005 0.3633 0.060 Uiso 1 1 calc R . .
H23B H -0.0388 0.0544 0.2819 0.060 Uiso 1 1 calc R . .
H23C H -0.1509 0.0744 0.3056 0.060 Uiso 1 1 calc R . .
C24 C 0.1159(4) 0.1310(3) 0.4247(3) 0.0349(11) Uani 1 1 d . . .
H24A H 0.1287 0.0707 0.4613 0.052 Uiso 1 1 calc R . .
H24B H 0.1529 0.1892 0.4590 0.052 Uiso 1 1 calc R . .
H24C H 0.1468 0.1200 0.3776 0.052 Uiso 1 1 calc R . .
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
Pd1 C1 2.028(4) . ?
Pd1 P1 2.2587(11) . ?
Pd1 Br1 2.5533(7) 3_566 ?
Pd1 Br1 2.5603(7) . ?
Br1 Pd1 2.5534(7) 3_566 ?
P1 C7 1.810(4) . ?
P1 C21 1.883(4) . ?
P1 C17 1.891(4) . ?
C1 C6 1.361(6) . ?
C1 C2 1.447(6) . ?
C2 C7 1.401(6) . ?
C2 C3 1.418(6) . ?
C3 C4 1.417(6) . ?
C3 C10 1.431(6) . ?
C4 C5 1.416(6) . ?
C4 C13 1.423(6) . ?
C5 C16 1.401(6) . ?
C5 C6 1.436(6) . ?
C7 C8 1.398(6) . ?
C8 C9 1.378(6) . ?
C9 C10 1.412(6) . ?
C10 C11 1.437(6) . ?
C11 C12 1.341(7) . ?
C12 C13 1.432(7) . ?
C13 C14 1.400(7) . ?
C14 C15 1.366(7) . ?
C15 C16 1.393(7) . ?
C17 C19 1.527(6) . ?
C17 C18 1.531(6) . ?
C17 C20 1.539(6) . ?
C21 C23 1.521(6) . ?
C21 C24 1.532(6) . ?
C21 C22 1.533(6) . ?
