#------------------------------------------------------------------------------
#$Date: 2018-08-16 19:56:20 +0300 (Thu, 16 Aug 2018) $
#$Revision: 209818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/08/4060884.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_4060884
loop_
_publ_author_name
'Landis, Clark R.'
'Nelson, Ryan C.'
'Jin, Wiechang'
'Bowman, Amanda C.'
_publ_section_title
;
 Synthesis, Characterization, and Transition-Metal Complexes of
 3,4-Diazaphospholanes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1377
_journal_page_last               1391
_journal_paper_doi               10.1021/om050922g
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C112 H84 Cl2 N8 O8 P4 Rh2'
_chemical_formula_weight         2070.47
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2011(12)
_cell_length_b                   16.2011(12)
_cell_length_c                   47.347(3)
_cell_measurement_temperature    173(2)
_cell_volume                     12427.5(16)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.107
_cod_duplicate_entry             4074829
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 ? ? ?'
_cod_database_code               4060884
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -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
Rh1 Rh 0.25511(5) 0.36519(5) 0.027695(16) 0.0322(3) Uani 1 1 d . . .
P1 P 0.17063(19) 0.47112(19) 0.02852(6) 0.0347(7) Uani 1 1 d . . .
P2 P 0.23976(19) 0.33717(19) 0.07245(6) 0.0360(7) Uani 1 1 d . . .
Cl1 Cl 0.36563(18) 0.26728(19) 0.02293(5) 0.0441(7) Uani 1 1 d . . .
O1 O -0.0917(6) 0.5406(8) 0.0167(3) 0.108(5) Uani 1 1 d . . .
O2 O 0.1600(6) 0.6595(6) -0.04310(19) 0.056(2) Uani 1 1 d . . .
O3 O 0.2595(6) 0.0774(6) 0.11164(19) 0.059(2) Uani 1 1 d . . .
O4 O 0.3306(5) 0.3680(7) 0.15774(16) 0.048(2) Uani 1 1 d . . .
N1 N 0.0425(6) 0.5495(6) 0.0076(2) 0.042(3) Uani 1 1 d . . .
N2 N 0.1105(6) 0.5850(6) -0.0067(2) 0.044(3) Uani 1 1 d . . .
N3 N 0.2699(6) 0.2141(6) 0.10894(18) 0.034(2) Uani 1 1 d . . .
N4 N 0.2986(6) 0.2915(7) 0.12056(18) 0.040(3) Uani 1 1 d . . .
C1 C 0.1685(8) 0.5366(7) 0.0604(2) 0.042(3) Uani 1 1 d . . .
C2 C 0.1013(10) 0.5728(8) 0.0705(3) 0.057(4) Uani 1 1 d . . .
H2 H 0.0494 0.5639 0.0616 0.069 Uiso 1 1 calc R . .
C3 C 0.1066(14) 0.6239(12) 0.0941(4) 0.091(6) Uani 1 1 d . . .
H3 H 0.0579 0.6483 0.1015 0.109 Uiso 1 1 calc R . .
C4 C 0.1789(16) 0.6390(11) 0.1064(4) 0.093(6) Uani 1 1 d . . .
H4 H 0.1814 0.6742 0.1224 0.111 Uiso 1 1 calc R . .
C5 C 0.2532(13) 0.6021(9) 0.0955(3) 0.074(5) Uani 1 1 d . . .
H5 H 0.3059 0.6124 0.1036 0.089 Uiso 1 1 calc R . .
C6 C 0.2427(10) 0.5512(7) 0.0727(2) 0.048(3) Uani 1 1 d . . .
H6 H 0.2900 0.5246 0.0651 0.057 Uiso 1 1 calc R . .
C7 C 0.0606(8) 0.4669(8) 0.0181(3) 0.045(3) Uani 1 1 d . . .
H7 H 0.0267 0.4569 0.0354 0.055 Uiso 1 1 calc R . .
C8 C 0.0405(7) 0.4000(8) -0.0035(3) 0.047(3) Uani 1 1 d . . .
C9 C 0.0600(10) 0.4134(10) -0.0323(3) 0.065(4) Uani 1 1 d . . .
H9 H 0.0876 0.4627 -0.0376 0.079 Uiso 1 1 calc R . .
C10 C 0.0394(10) 0.3561(12) -0.0527(4) 0.072(4) Uani 1 1 d . . .
H10 H 0.0488 0.3665 -0.0722 0.086 Uiso 1 1 calc R . .
C11 C 0.0028(12) 0.2791(14) -0.0430(4) 0.096(7) Uani 1 1 d . . .
H11 H -0.0044 0.2344 -0.0557 0.115 Uiso 1 1 calc R . .
C12 C -0.0208(13) 0.2713(10) -0.0157(3) 0.081(5) Uani 1 1 d . . .
H12 H -0.0528 0.2251 -0.0099 0.097 Uiso 1 1 calc R . .
C13 C 0.0016(10) 0.3300(9) 0.0035(3) 0.062(4) Uani 1 1 d . . .
H13 H -0.0111 0.3207 0.0228 0.075 Uiso 1 1 calc R . .
C14 C -0.0329(11) 0.5753(11) 0.0043(5) 0.094(2) Uani 1 1 d . . .
C15 C -0.0477(10) 0.6452(12) -0.0154(4) 0.094(2) Uani 1 1 d . . .
C16 C -0.1285(11) 0.6749(11) -0.0208(4) 0.094(2) Uani 1 1 d . . .
H16 H -0.1748 0.6515 -0.0114 0.112 Uiso 1 1 calc R . .
C17 C -0.1386(10) 0.7366(11) -0.0393(4) 0.094(2) Uani 1 1 d . . .
H17 H -0.1915 0.7610 -0.0415 0.112 Uiso 1 1 calc R . .
C18 C -0.0740(10) 0.7649(11) -0.0551(4) 0.094(2) Uani 1 1 d . . .
H18 H -0.0834 0.8106 -0.0672 0.112 Uiso 1 1 calc R . .
C19 C 0.0037(10) 0.7309(11) -0.0544(4) 0.094(2) Uani 1 1 d . . .
H19 H 0.0457 0.7461 -0.0674 0.112 Uiso 1 1 calc R . .
C20 C 0.0164(10) 0.6716(11) -0.0328(4) 0.094(2) Uani 1 1 d . . .
C21 C 0.1007(11) 0.6376(12) -0.0284(4) 0.094(2) Uani 1 1 d . . .
C22 C 0.1910(10) 0.5482(10) 0.0000(3) 0.0716(17) Uani 1 1 d . . .
H22 H 0.2122 0.5187 -0.0170 0.086 Uiso 1 1 calc R . .
C23 C 0.2539(6) 0.6125(6) 0.00904(19) 0.0716(17) Uani 1 1 d G . .
C24 C 0.2325(5) 0.6871(6) 0.0216(2) 0.0716(17) Uani 1 1 d G . .
H24 H 0.1762 0.7027 0.0229 0.086 Uiso 1 1 calc R . .
C25 C 0.2937(6) 0.7389(5) 0.03208(19) 0.0716(17) Uani 1 1 d G . .
H25 H 0.2791 0.7899 0.0406 0.086 Uiso 1 1 calc R . .
C26 C 0.3762(5) 0.7161(6) 0.03008(19) 0.0716(17) Uani 1 1 d G . .
H26 H 0.4179 0.7514 0.0373 0.086 Uiso 1 1 calc R . .
C27 C 0.3975(5) 0.6415(6) 0.0176(2) 0.0716(17) Uani 1 1 d G . .
H27 H 0.4539 0.6258 0.0162 0.086 Uiso 1 1 calc R . .
C28 C 0.3364(7) 0.5897(5) 0.00704(19) 0.0716(17) Uani 1 1 d G . .
H28 H 0.3510 0.5387 -0.0015 0.086 Uiso 1 1 calc R . .
C29 C 0.1466(7) 0.3692(7) 0.0916(2) 0.036(3) Uani 1 1 d . . .
C30 C 0.0714(6) 0.3532(7) 0.0790(2) 0.029(3) Uani 1 1 d . . .
H30 H 0.0702 0.3234 0.0617 0.035 Uiso 1 1 calc R . .
C31 C -0.0012(7) 0.3789(8) 0.0907(3) 0.047(3) Uani 1 1 d . . .
H31 H -0.0517 0.3677 0.0813 0.056 Uiso 1 1 calc R . .
C32 C -0.0027(8) 0.4212(9) 0.1163(3) 0.056(4) Uani 1 1 d . . .
H32 H -0.0529 0.4411 0.1241 0.067 Uiso 1 1 calc R . .
C33 C 0.0705(9) 0.4328(9) 0.1295(3) 0.057(4) Uani 1 1 d . . .
H33 H 0.0703 0.4596 0.1474 0.068 Uiso 1 1 calc R . .
C34 C 0.1474(8) 0.4072(8) 0.1182(2) 0.041(3) Uani 1 1 d . . .
H34 H 0.1975 0.4155 0.1283 0.049 Uiso 1 1 calc R . .
C35 C 0.2430(8) 0.2228(7) 0.0790(2) 0.036(3) Uani 1 1 d . . .
H35 H 0.2858 0.1977 0.0665 0.044 Uiso 1 1 calc R . .
C36 C 0.1624(7) 0.1815(7) 0.0736(2) 0.035(3) Uani 1 1 d . . .
C37 C 0.1434(9) 0.1642(8) 0.0448(3) 0.052(4) Uani 1 1 d . . .
H37 H 0.1832 0.1734 0.0304 0.062 Uiso 1 1 calc R . .
C38 C 0.0660(9) 0.1339(10) 0.0383(3) 0.056(4) Uani 1 1 d . . .
H38 H 0.0527 0.1226 0.0191 0.068 Uiso 1 1 calc R . .
C39 C 0.0091(9) 0.1199(10) 0.0584(4) 0.074(5) Uani 1 1 d . . .
H39 H -0.0432 0.0974 0.0535 0.088 Uiso 1 1 calc R . .
C40 C 0.0276(8) 0.1392(9) 0.0875(3) 0.053(3) Uani 1 1 d . . .
H40 H -0.0122 0.1303 0.1019 0.064 Uiso 1 1 calc R . .
C41 C 0.1012(9) 0.1697(8) 0.0936(3) 0.049(4) Uani 1 1 d . . .
H41 H 0.1125 0.1843 0.1126 0.059 Uiso 1 1 calc R . .
C42 C 0.2735(7) 0.1437(8) 0.1236(2) 0.037(3) Uani 1 1 d . . .
C43 C 0.2838(7) 0.1495(9) 0.1547(3) 0.047(4) Uani 1 1 d . . .
C44 C 0.2803(8) 0.0786(10) 0.1702(3) 0.059(4) Uani 1 1 d . . .
H44 H 0.2715 0.0262 0.1617 0.071 Uiso 1 1 calc R . .
C45 C 0.2905(10) 0.0878(15) 0.1995(4) 0.086(7) Uani 1 1 d . . .
H45 H 0.2861 0.0404 0.2112 0.103 Uiso 1 1 calc R . .
C46 C 0.3065(9) 0.1617(13) 0.2117(3) 0.065(5) Uani 1 1 d . . .
H46 H 0.3144 0.1647 0.2316 0.078 Uiso 1 1 calc R . .
C47 C 0.3115(8) 0.2338(13) 0.1954(3) 0.074(5) Uani 1 1 d . . .
H47 H 0.3235 0.2856 0.2039 0.089 Uiso 1 1 calc R . .
C48 C 0.2984(8) 0.2276(10) 0.1664(3) 0.050(4) Uani 1 1 d . . .
C49 C 0.3106(7) 0.3017(10) 0.1491(2) 0.042(3) Uani 1 1 d . . .
C50 C 0.3214(7) 0.3539(8) 0.1007(2) 0.035(3) Uani 1 1 d . . .
H50 H 0.3159 0.4101 0.1092 0.041 Uiso 1 1 calc R . .
C51 C 0.4095(7) 0.3406(8) 0.0892(2) 0.039(3) Uani 1 1 d . . .
C52 C 0.4455(9) 0.4056(10) 0.0743(3) 0.066(4) Uani 1 1 d . . .
H52 H 0.4136 0.4537 0.0708 0.080 Uiso 1 1 calc R . .
C53 C 0.5262(10) 0.4029(11) 0.0644(3) 0.072(5) Uani 1 1 d . . .
H53 H 0.5519 0.4489 0.0556 0.086 Uiso 1 1 calc R . .
C54 C 0.5669(9) 0.3277(11) 0.0683(3) 0.067(5) Uani 1 1 d . . .
H54 H 0.6205 0.3211 0.0605 0.080 Uiso 1 1 calc R . .
C55 C 0.5335(8) 0.2641(9) 0.0826(2) 0.048(3) Uani 1 1 d . . .
H55 H 0.5637 0.2148 0.0859 0.057 Uiso 1 1 calc R . .
C56 C 0.4525(8) 0.2732(10) 0.0925(3) 0.053(4) Uani 1 1 d . . .
H56 H 0.4277 0.2282 0.1022 0.064 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
Rh1 P2 2.181(3) . ?
Rh1 P1 2.195(3) . ?
Rh1 Cl1 2.403(3) . ?
Rh1 Cl1 2.405(3) 7 ?
P1 C1 1.845(12) . ?
P1 C7 1.850(13) . ?
P1 C22 1.868(15) . ?
P2 C29 1.835(11) . ?
P2 C35 1.879(11) . ?
P2 C50 1.899(11) . ?
Cl1 Rh1 2.405(3) 7 ?
O1 C14 1.252(19) . ?
O2 C21 1.239(18) . ?
O3 C42 1.236(14) . ?
O4 C49 1.194(15) . ?
N1 C14 1.299(19) . ?
N1 N2 1.415(14) . ?
N1 C7 1.459(15) . ?
N2 C21 1.345(19) . ?
N2 C22 1.469(19) . ?
N3 C42 1.337(15) . ?
N3 N4 1.447(13) . ?
N3 C35 1.488(14) . ?
N4 C49 1.373(15) . ?
N4 C50 1.430(14) . ?
C1 C2 1.327(19) . ?
C1 C6 1.357(19) . ?
C2 C3 1.39(2) . ?
C3 C4 1.33(3) . ?
C4 C5 1.44(3) . ?
C5 C6 1.368(18) . ?
C7 C8 1.527(18) . ?
C8 C13 1.339(18) . ?
C8 C9 1.414(19) . ?
C9 C10 1.38(2) . ?
C10 C11 1.46(3) . ?
C11 C12 1.35(3) . ?
C12 C13 1.37(2) . ?
C14 C15 1.49(2) . ?
C15 C20 1.39(2) . ?
C15 C16 1.42(2) . ?
C16 C17 1.34(2) . ?
C17 C18 1.36(2) . ?
C18 C19 1.38(2) . ?
C19 C20 1.42(2) . ?
C20 C21 1.49(2) . ?
C22 C23 1.519(17) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C29 C30 1.379(16) . ?
C29 C34 1.405(16) . ?
C30 C31 1.367(16) . ?
C31 C32 1.389(19) . ?
C32 C33 1.355(19) . ?
C33 C34 1.418(18) . ?
C35 C36 1.489(16) . ?
C36 C41 1.383(17) . ?
C36 C37 1.427(16) . ?
C37 C38 1.382(19) . ?
C38 C39 1.35(2) . ?
C39 C40 1.44(2) . ?
C40 C41 1.322(18) . ?
C42 C43 1.486(17) . ?
C43 C44 1.365(19) . ?
C43 C48 1.40(2) . ?
C44 C45 1.40(2) . ?
C45 C46 1.35(3) . ?
C46 C47 1.40(2) . ?
C47 C48 1.393(18) . ?
C48 C49 1.467(19) . ?
C50 C51 1.542(16) . ?
C51 C56 1.305(18) . ?
C51 C52 1.395(19) . ?
C52 C53 1.39(2) . ?
C53 C54 1.40(2) . ?
C54 C55 1.35(2) . ?
C55 C56 1.401(18) . ?
