#------------------------------------------------------------------------------
#$Date: 2018-08-16 19:56:20 +0300 (Thu, 16 Aug 2018) $
#$Revision: 209818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/08/4060881.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_4060881
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_moiety         'C57 H50 Cl N4 O P2 Rh'
_chemical_formula_sum            'C57 H50 Cl N4 O P2 Rh'
_chemical_formula_weight         1007.31
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.0950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6469(13)
_cell_length_b                   14.1423(11)
_cell_length_c                   20.3512(15)
_cell_measurement_temperature    100(2)
_cell_volume                     4731.0(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.414
_cod_duplicate_entry             4074826
_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      'C 2/c'
_cod_database_code               4060881
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Rh Rh 0.0000 0.658509(11) 0.2500 0.01750(7) Uani 1 2 d S . .
P1 P 0.05262(2) 0.65382(3) 0.151381(19) 0.01676(9) Uani 1 1 d . . .
Cl Cl 0.0000 0.82567(4) 0.2500 0.03597(16) Uani 1 2 d S . .
O O 0.0000 0.44982(12) 0.2500 0.0346(4) Uani 1 2 d S . .
N1 N 0.06658(8) 0.75778(9) 0.04512(6) 0.0176(3) Uani 1 1 d . . .
N2 N -0.01847(8) 0.72338(9) 0.03453(6) 0.0190(3) Uani 1 1 d . . .
C1 C -0.02215(9) 0.63620(11) 0.07399(7) 0.0183(3) Uani 1 1 d . . .
H1 H -0.0040 0.5816 0.0487 0.022 Uiso 1 1 calc R . .
C2 C -0.10860(9) 0.61850(12) 0.08535(8) 0.0202(3) Uani 1 1 d . . .
C3 C -0.13733(10) 0.52690(12) 0.08804(8) 0.0233(3) Uani 1 1 d . . .
H3 H -0.1021 0.4752 0.0839 0.028 Uiso 1 1 calc R . .
C4 C -0.21731(10) 0.50996(13) 0.09681(9) 0.0279(4) Uani 1 1 d . . .
H4 H -0.2363 0.4468 0.0986 0.033 Uiso 1 1 calc R . .
C5 C -0.26904(10) 0.58412(14) 0.10285(9) 0.0317(4) Uani 1 1 d . . .
H5 H -0.3240 0.5726 0.1078 0.038 Uiso 1 1 calc R . .
C6 C -0.24033(12) 0.67553(15) 0.10158(13) 0.0447(5) Uani 1 1 d . . .
H6 H -0.2755 0.7270 0.1067 0.054 Uiso 1 1 calc R . .
C7 C -0.16050(11) 0.69317(14) 0.09295(11) 0.0373(5) Uani 1 1 d . . .
H7 H -0.1414 0.7564 0.0923 0.045 Uiso 1 1 calc R . .
C8 C -0.03863(10) 0.70002(12) -0.03634(8) 0.0228(3) Uani 1 1 d . . .
H8A H -0.0958 0.6782 -0.0461 0.027 Uiso 1 1 calc R . .
H8B H -0.0033 0.6477 -0.0470 0.027 Uiso 1 1 calc R . .
C9 C -0.02751(9) 0.78418(12) -0.07929(8) 0.0232(3) Uani 1 1 d . . .
C10 C -0.06383(10) 0.78648(14) -0.14573(9) 0.0284(4) Uani 1 1 d . . .
H10 H -0.0959 0.7346 -0.1642 0.034 Uiso 1 1 calc R . .
C11 C -0.05341(11) 0.86423(15) -0.18499(9) 0.0334(4) Uani 1 1 d . . .
H11 H -0.0786 0.8656 -0.2302 0.040 Uiso 1 1 calc R . .
C12 C -0.00647(12) 0.93978(14) -0.15852(9) 0.0327(4) Uani 1 1 d . . .
H12 H -0.0005 0.9937 -0.1852 0.039 Uiso 1 1 calc R . .
C13 C 0.03197(11) 0.93653(13) -0.09279(9) 0.0279(4) Uani 1 1 d . . .
H13 H 0.0655 0.9876 -0.0749 0.033 Uiso 1 1 calc R . .
C14 C 0.02158(10) 0.85862(12) -0.05285(8) 0.0228(3) Uani 1 1 d . . .
C15 C 0.06308(10) 0.85484(11) 0.01849(8) 0.0223(3) Uani 1 1 d . . .
H15A H 0.1191 0.8799 0.0214 0.027 Uiso 1 1 calc R . .
H15B H 0.0333 0.8957 0.0460 0.027 Uiso 1 1 calc R . .
C16 C 0.09149(9) 0.76392(11) 0.11765(7) 0.0178(3) Uani 1 1 d . . .
H16 H 0.0637 0.8194 0.1347 0.021 Uiso 1 1 calc R . .
C17 C 0.18224(9) 0.77600(11) 0.13649(8) 0.0204(3) Uani 1 1 d . . .
C18 C 0.23571(10) 0.74693(12) 0.09415(9) 0.0252(3) Uani 1 1 d . . .
H18 H 0.2150 0.7207 0.0519 0.030 Uiso 1 1 calc R . .
C19 C 0.31903(11) 0.75618(13) 0.11354(10) 0.0321(4) Uani 1 1 d . . .
H19 H 0.3551 0.7370 0.0843 0.038 Uiso 1 1 calc R . .
C20 C 0.34989(11) 0.79327(13) 0.17529(10) 0.0339(4) Uani 1 1 d . . .
H20 H 0.4070 0.7985 0.1888 0.041 Uiso 1 1 calc R . .
C21 C 0.29716(11) 0.82266(13) 0.21731(10) 0.0315(4) Uani 1 1 d . . .
H21 H 0.3182 0.8490 0.2594 0.038 Uiso 1 1 calc R . .
C22 C 0.21356(10) 0.81387(12) 0.19830(8) 0.0256(3) Uani 1 1 d . . .
H22 H 0.1777 0.8338 0.2276 0.031 Uiso 1 1 calc R . .
C23 C 0.13586(9) 0.57120(11) 0.14868(8) 0.0200(3) Uani 1 1 d . . .
C24 C 0.15370(10) 0.52655(12) 0.09158(8) 0.0239(3) Uani 1 1 d . . .
H24 H 0.1169 0.5319 0.0510 0.029 Uiso 1 1 calc R . .
C25 C 0.22482(10) 0.47427(12) 0.09345(9) 0.0278(4) Uani 1 1 d . . .
H25 H 0.2355 0.4422 0.0547 0.033 Uiso 1 1 calc R . .
C26 C 0.27986(10) 0.46903(13) 0.15178(10) 0.0301(4) Uani 1 1 d . . .
H26 H 0.3287 0.4339 0.1529 0.036 Uiso 1 1 calc R . .
C27 C 0.26401(11) 0.51490(13) 0.20873(9) 0.0292(4) Uani 1 1 d . . .
H27 H 0.3026 0.5125 0.2484 0.035 Uiso 1 1 calc R . .
C28 C 0.19158(10) 0.56434(12) 0.20765(8) 0.0250(3) Uani 1 1 d . . .
H28 H 0.1799 0.5936 0.2471 0.030 Uiso 1 1 calc R . .
C29 C 0.0000 0.52989(17) 0.2500 0.0226(5) Uani 1 2 d S . .
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
Rh C29 1.819(2) . ?
Rh P1 2.3142(4) . ?
Rh P1 2.3142(4) 2 ?
Rh Cl 2.3640(6) . ?
P1 C23 1.8199(16) . ?
P1 C16 1.8588(15) . ?
P1 C1 1.8634(16) . ?
O C29 1.132(3) . ?
N1 C16 1.4713(19) . ?
N1 C15 1.474(2) . ?
N1 N2 1.4803(17) . ?
N2 C8 1.466(2) . ?
N2 C1 1.478(2) . ?
C1 C2 1.514(2) . ?
C1 H1 1.0000 . ?
C2 C3 1.385(2) . ?
C2 C7 1.388(2) . ?
C3 C4 1.392(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.505(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.388(2) . ?
C9 C10 1.391(2) . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.507(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.509(2) . ?
C16 H16 1.0000 . ?
C17 C22 1.391(2) . ?
C17 C18 1.395(2) . ?
C18 C19 1.387(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.395(2) . ?
C23 C28 1.399(2) . ?
C24 C25 1.391(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
