#------------------------------------------------------------------------------
#$Date: 2018-08-20 01:25:13 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/12/4061232.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_4061232
loop_
_publ_author_name
'Darensbourg, Donald J.'
'Ganguly, Poulomi'
'Billodeaux, Damon R.'
_publ_section_title
;
 Structural Characterization of Several (CO)3(dppp)MnX Derivatives,
 dppp = 1,3-Bis(diphenylphosphino)propane and X = H, OTs, OC2H5, Cl,
 Br, or N3. An Assessment of Their Efficacy for Catalyzing the Coupling
 of Carbon Dioxide and Epoxides
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6025
_journal_page_last               6030
_journal_paper_doi               10.1021/om049352v
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C32 H31 Mn O4 P2'
_chemical_formula_weight         596.45
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.634(8)
_cell_angle_beta                 93.541(9)
_cell_angle_gamma                91.340(9)
_cell_formula_units_Z            2
_cell_length_a                   7.921(4)
_cell_length_b                   10.031(5)
_cell_length_c                   18.271(9)
_cell_measurement_temperature    273(2)
_cell_volume                     1443.7(12)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.372
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4061232
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Mn1 Mn 0.56813(10) 0.67712(8) 0.77703(4) 0.0238(3) Uani 1 1 d . . .
P1 P 0.56184(18) 0.54927(14) 0.66456(7) 0.0243(4) Uani 1 1 d . . .
P2 P 0.32404(18) 0.56112(14) 0.80912(7) 0.0234(4) Uani 1 1 d . . .
O1 O 0.8538(5) 0.8456(4) 0.7340(2) 0.0342(10) Uani 1 1 d . . .
O4 O 0.3891(5) 0.7716(4) 0.71698(19) 0.0268(9) Uani 1 1 d . . .
C3 C 0.7204(7) 0.5810(5) 0.8246(3) 0.0255(13) Uani 1 1 d . . .
O3 O 0.8240(5) 0.5230(4) 0.8557(2) 0.0349(10) Uani 1 1 d . . .
C11 C 0.7512(7) 0.1925(5) 0.5812(3) 0.0289(13) Uani 1 1 d . . .
H11 H 0.7735 0.1530 0.5351 0.035 Uiso 1 1 calc R . .
C7 C 0.6531(7) 0.3819(5) 0.6555(3) 0.0246(13) Uani 1 1 d . . .
C4 C 0.3510(7) 0.5153(5) 0.6189(3) 0.0251(13) Uani 1 1 d . . .
H4A H 0.3029 0.5994 0.6068 0.030 Uiso 1 1 calc R . .
H4B H 0.3624 0.4611 0.5731 0.030 Uiso 1 1 calc R . .
C14 C 0.8379(7) 0.6175(6) 0.5825(3) 0.0313(14) Uani 1 1 d . . .
H14 H 0.8940 0.5494 0.6047 0.038 Uiso 1 1 calc R . .
C15 C 0.9246(7) 0.6939(6) 0.5353(3) 0.0338(15) Uani 1 1 d . . .
H15 H 1.0370 0.6776 0.5266 0.041 Uiso 1 1 calc R . .
C18 C 0.5892(7) 0.7439(5) 0.5632(3) 0.0281(14) Uani 1 1 d . . .
H18 H 0.4777 0.7625 0.5725 0.034 Uiso 1 1 calc R . .
C10 C 0.7802(7) 0.1233(6) 0.6428(3) 0.0339(15) Uani 1 1 d . . .
H10 H 0.8261 0.0388 0.6385 0.041 Uiso 1 1 calc R . .
C13 C 0.6709(7) 0.6403(5) 0.5970(3) 0.0243(13) Uani 1 1 d . . .
C5 C 0.2283(7) 0.4432(5) 0.6651(3) 0.0258(13) Uani 1 1 d . . .
H5A H 0.2837 0.3666 0.6840 0.031 Uiso 1 1 calc R . .
H5B H 0.1307 0.4100 0.6337 0.031 Uiso 1 1 calc R . .
C6 C 0.1670(7) 0.5334(5) 0.7306(3) 0.0252(13) Uani 1 1 d . . .
H6A H 0.0654 0.4928 0.7472 0.030 Uiso 1 1 calc R . .
H6B H 0.1373 0.6194 0.7135 0.030 Uiso 1 1 calc R . .
C17 C 0.6759(7) 0.8193(5) 0.5156(3) 0.0298(14) Uani 1 1 d . . .
H17 H 0.6208 0.8874 0.4929 0.036 Uiso 1 1 calc R . .
C16 C 0.8404(8) 0.7943(6) 0.5019(3) 0.0307(14) Uani 1 1 d . . .
H16 H 0.8959 0.8450 0.4698 0.037 Uiso 1 1 calc R . .
C8 C 0.6775(8) 0.3087(6) 0.7174(3) 0.0325(14) Uani 1 1 d . . .
H8 H 0.6510 0.3463 0.7633 0.039 Uiso 1 1 calc R . .
C9 C 0.7410(8) 0.1801(6) 0.7107(3) 0.0385(16) Uani 1 1 d . . .
H9 H 0.7569 0.1325 0.7521 0.046 Uiso 1 1 calc R . .
C12 C 0.6886(7) 0.3208(6) 0.5877(3) 0.0310(14) Uani 1 1 d . . .
H12 H 0.6703 0.3666 0.5458 0.037 Uiso 1 1 calc R . .
O2 O 0.5712(5) 0.8633(4) 0.9125(2) 0.0369(10) Uani 1 1 d . . .
C25 C 0.2033(7) 0.6555(5) 0.8773(3) 0.0241(13) Uani 1 1 d . . .
C30 C 0.1376(7) 0.7779(5) 0.8596(3) 0.0263(13) Uani 1 1 d . . .
H30 H 0.1595 0.8111 0.8150 0.032 Uiso 1 1 calc R . .
C26 C 0.1700(7) 0.6101(5) 0.9454(3) 0.0245(13) Uani 1 1 d . . .
H26 H 0.2118 0.5286 0.9580 0.029 Uiso 1 1 calc R . .
C19 C 0.3383(7) 0.3972(6) 0.8449(3) 0.0267(13) Uani 1 1 d . . .
C28 C 0.0088(7) 0.8043(6) 0.9754(3) 0.0306(14) Uani 1 1 d . . .
H28 H -0.0567 0.8538 1.0075 0.037 Uiso 1 1 calc R . .
C1 C 0.7425(8) 0.7811(6) 0.7480(3) 0.0278(14) Uani 1 1 d . . .
C27 C 0.0751(7) 0.6850(6) 0.9949(3) 0.0311(14) Uani 1 1 d . . .
H27 H 0.0566 0.6548 1.0406 0.037 Uiso 1 1 calc R . .
C24 C 0.2205(8) 0.2921(5) 0.8229(3) 0.0308(14) Uani 1 1 d . . .
H24 H 0.1328 0.3056 0.7883 0.037 Uiso 1 1 calc R . .
C2 C 0.5619(7) 0.7919(6) 0.8600(3) 0.0262(13) Uani 1 1 d . . .
C22 C 0.3611(8) 0.1475(6) 0.9044(3) 0.0365(15) Uani 1 1 d . . .
H22 H 0.3695 0.0646 0.9235 0.044 Uiso 1 1 calc R . .
C31 C 0.4103(7) 0.9091(6) 0.7133(3) 0.0295(14) Uani 1 1 d . . .
H31A H 0.5157 0.9280 0.6914 0.035 Uiso 1 1 calc R . .
H31B H 0.4159 0.9536 0.7626 0.035 Uiso 1 1 calc R . .
C29 C 0.0400(7) 0.8499(6) 0.9082(3) 0.0315(14) Uani 1 1 d . . .
H29 H -0.0052 0.9301 0.8953 0.038 Uiso 1 1 calc R . .
C20 C 0.4660(7) 0.3731(6) 0.8984(3) 0.0300(14) Uani 1 1 d . . .
H20 H 0.5454 0.4405 0.9145 0.036 Uiso 1 1 calc R . .
C32 C 0.2625(8) 0.9630(6) 0.6673(3) 0.0360(15) Uani 1 1 d . . .
H32A H 0.2586 0.9203 0.6182 0.054 Uiso 1 1 calc R . .
H32B H 0.2781 1.0579 0.6656 0.054 Uiso 1 1 calc R . .
H32C H 0.1583 0.9446 0.6892 0.054 Uiso 1 1 calc R . .
C21 C 0.4757(8) 0.2491(6) 0.9279(3) 0.0362(15) Uani 1 1 d . . .
H21 H 0.5604 0.2353 0.9638 0.043 Uiso 1 1 calc R . .
C23 C 0.2327(8) 0.1690(6) 0.8519(3) 0.0359(15) Uani 1 1 d . . .
H23 H 0.1545 0.1005 0.8360 0.043 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
Mn1 C3 1.789(6) . ?
Mn1 C2 1.832(6) . ?
Mn1 C1 1.841(7) . ?
Mn1 O4 2.037(3) . ?
Mn1 P1 2.3299(18) . ?
Mn1 P2 2.3624(19) . ?
P1 C4 1.832(6) . ?
P1 C13 1.838(6) . ?
P1 C7 1.843(5) . ?
P2 C19 1.821(6) . ?
P2 C25 1.834(5) . ?
P2 C6 1.839(5) . ?
O1 C1 1.136(7) . ?
O4 C31 1.394(7) . ?
C3 O3 1.163(6) . ?
C11 C10 1.379(8) . ?
C11 C12 1.389(8) . ?
C7 C12 1.385(8) . ?
C7 C8 1.403(7) . ?
C4 C5 1.533(8) . ?
C14 C13 1.386(8) . ?
C14 C15 1.399(8) . ?
C15 C16 1.383(8) . ?
C18 C17 1.399(8) . ?
C18 C13 1.403(7) . ?
C10 C9 1.379(8) . ?
C5 C6 1.551(7) . ?
C17 C16 1.367(8) . ?
C8 C9 1.395(8) . ?
O2 C2 1.148(7) . ?
C25 C26 1.398(7) . ?
C25 C30 1.399(7) . ?
C30 C29 1.383(7) . ?
C26 C27 1.394(8) . ?
C19 C20 1.402(8) . ?
C19 C24 1.408(8) . ?
C28 C29 1.378(8) . ?
C28 C27 1.382(8) . ?
C24 C23 1.385(8) . ?
C22 C21 1.373(9) . ?
C22 C23 1.387(8) . ?
C31 C32 1.534(8) . ?
C20 C21 1.396(8) . ?
