#------------------------------------------------------------------------------
#$Date: 2018-08-20 01:25:13 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/12/4061230.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_4061230
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            'C30 H27 Mn O3 P2'
_chemical_formula_weight         552.40
_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                95.888(6)
_cell_angle_beta                 90.886(6)
_cell_angle_gamma                99.304(7)
_cell_formula_units_Z            4
_cell_length_a                   11.017(4)
_cell_length_b                   15.451(5)
_cell_length_c                   15.773(5)
_cell_measurement_temperature    110(2)
_cell_volume                     2634.3(15)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.393
_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               4061230
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
Mn1A Mn 0.47476(7) 0.74414(5) 0.83801(5) 0.0302(3) Uani 1 1 d D . .
Mn1B Mn 0.12989(7) 0.74399(5) 0.33791(5) 0.0283(3) Uani 1 1 d . . .
P1A P 0.46935(12) 0.77863(9) 0.70051(9) 0.0276(4) Uani 1 1 d . . .
P2A P 0.29667(13) 0.64435(9) 0.81287(9) 0.0286(4) Uani 1 1 d . . .
P1B P 0.26181(12) 0.64283(9) 0.31642(9) 0.0277(4) Uani 1 1 d . . .
P2B P 0.16488(13) 0.78194(9) 0.20326(9) 0.0288(4) Uani 1 1 d . . .
O1A O 0.6787(4) 0.8918(3) 0.8847(3) 0.0443(11) Uani 1 1 d . . .
O2A O 0.6330(4) 0.6120(3) 0.7841(3) 0.0500(11) Uani 1 1 d . . .
O3A O 0.4805(4) 0.7163(3) 1.0199(3) 0.0414(10) Uani 1 1 d . . .
O1B O 0.1169(4) 0.7290(3) 0.5230(3) 0.0418(10) Uani 1 1 d . . .
O2B O -0.0865(4) 0.6114(3) 0.2786(3) 0.0412(10) Uani 1 1 d . . .
O3B O -0.0151(4) 0.8873(3) 0.3739(3) 0.0444(11) Uani 1 1 d . . .
C1A C 0.5997(5) 0.8353(4) 0.8637(4) 0.0328(13) Uani 1 1 d . . .
C2A C 0.5721(5) 0.6615(4) 0.8050(4) 0.0313(13) Uani 1 1 d . . .
C3A C 0.4754(5) 0.7256(3) 0.9497(4) 0.0323(13) Uani 1 1 d . . .
C4A C 0.4238(5) 0.6830(3) 0.6204(3) 0.0301(13) Uani 1 1 d . . .
H4A1 H 0.4276 0.7032 0.5629 0.036 Uiso 1 1 calc R . .
H4A2 H 0.4831 0.6415 0.6237 0.036 Uiso 1 1 calc R . .
C5A C 0.2935(5) 0.6341(3) 0.6330(3) 0.0313(13) Uani 1 1 d . . .
H5A1 H 0.2373 0.6778 0.6421 0.038 Uiso 1 1 calc R . .
H5A2 H 0.2651 0.5951 0.5803 0.038 Uiso 1 1 calc R . .
C6A C 0.2854(5) 0.5787(3) 0.7079(3) 0.0344(14) Uani 1 1 d . . .
H6A1 H 0.3523 0.5429 0.7045 0.041 Uiso 1 1 calc R . .
H6A2 H 0.2062 0.5375 0.7029 0.041 Uiso 1 1 calc R . .
C7A C 0.3712(5) 0.8544(3) 0.6654(4) 0.0300(13) Uani 1 1 d . . .
C8A C 0.2739(5) 0.8764(3) 0.7143(4) 0.0359(14) Uani 1 1 d . . .
H8A H 0.2595 0.8535 0.7676 0.043 Uiso 1 1 calc R . .
C9A C 0.1977(5) 0.9317(4) 0.6853(4) 0.0457(17) Uani 1 1 d . . .
H9A H 0.1320 0.9470 0.7189 0.055 Uiso 1 1 calc R . .
C10A C 0.2184(6) 0.9643(4) 0.6072(4) 0.0435(16) Uani 1 1 d . . .
H10A H 0.1664 1.0020 0.5877 0.052 Uiso 1 1 calc R . .
C11A C 0.3130(5) 0.9431(4) 0.5574(4) 0.0417(15) Uani 1 1 d . . .
H11A H 0.3261 0.9655 0.5039 0.050 Uiso 1 1 calc R . .
C12A C 0.3889(5) 0.8885(3) 0.5865(4) 0.0335(14) Uani 1 1 d . . .
H12A H 0.4544 0.8737 0.5524 0.040 Uiso 1 1 calc R . .
C13A C 0.6212(5) 0.8262(3) 0.6654(3) 0.0308(13) Uani 1 1 d . . .
C14A C 0.6566(5) 0.9172(4) 0.6733(4) 0.0404(15) Uani 1 1 d . . .
H14A H 0.6011 0.9540 0.6960 0.048 Uiso 1 1 calc R . .
C15A C 0.7694(5) 0.9546(4) 0.6491(4) 0.0408(15) Uani 1 1 d . . .
H15A H 0.7906 1.0170 0.6533 0.049 Uiso 1 1 calc R . .
C16A C 0.8539(5) 0.9021(4) 0.6181(4) 0.0417(15) Uani 1 1 d . . .
H16A H 0.9330 0.9282 0.6018 0.050 Uiso 1 1 calc R . .
C17A C 0.8208(5) 0.8112(4) 0.6114(4) 0.0472(17) Uani 1 1 d . . .
H17A H 0.8775 0.7746 0.5904 0.057 Uiso 1 1 calc R . .
C18A C 0.7049(5) 0.7735(4) 0.6354(4) 0.0369(14) Uani 1 1 d . . .
H18A H 0.6831 0.7111 0.6312 0.044 Uiso 1 1 calc R . .
C19A C 0.1492(5) 0.6852(4) 0.8207(4) 0.0329(13) Uani 1 1 d . . .
C20A C 0.1370(5) 0.7473(4) 0.8894(4) 0.0358(14) Uani 1 1 d . . .
H20A H 0.2052 0.7697 0.9274 0.043 Uiso 1 1 calc R . .
C21A C 0.0250(6) 0.7764(4) 0.9022(4) 0.0454(16) Uani 1 1 d . . .
H21A H 0.0167 0.8186 0.9491 0.054 Uiso 1 1 calc R . .
C22A C -0.0728(6) 0.7447(4) 0.8476(5) 0.0523(18) Uani 1 1 d . . .
H22A H -0.1490 0.7649 0.8565 0.063 Uiso 1 1 calc R . .
C23A C -0.0614(6) 0.6827(4) 0.7789(4) 0.0483(17) Uani 1 1 d . . .
H23A H -0.1296 0.6609 0.7408 0.058 Uiso 1 1 calc R . .
C24A C 0.0488(5) 0.6531(4) 0.7661(4) 0.0400(15) Uani 1 1 d . . .
H24A H 0.0561 0.6104 0.7195 0.048 Uiso 1 1 calc R . .
C25A C 0.2723(5) 0.5544(3) 0.8819(3) 0.0332(13) Uani 1 1 d . . .
C26A C 0.3708(5) 0.5140(4) 0.9014(4) 0.0424(15) Uani 1 1 d . . .
H26A H 0.4499 0.5351 0.8813 0.051 Uiso 1 1 calc R . .
C27A C 0.3561(6) 0.4434(4) 0.9497(4) 0.0515(17) Uani 1 1 d . . .
H27A H 0.4246 0.4156 0.9609 0.062 Uiso 1 1 calc R . .
C28A C 0.2432(6) 0.4127(4) 0.9820(4) 0.0459(16) Uani 1 1 d . . .
H28A H 0.2332 0.3649 1.0161 0.055 Uiso 1 1 calc R . .
C29A C 0.1458(6) 0.4535(4) 0.9630(4) 0.0433(16) Uani 1 1 d . . .
H29A H 0.0674 0.4336 0.9846 0.052 Uiso 1 1 calc R . .
C30A C 0.1591(5) 0.5225(4) 0.9135(4) 0.0358(14) Uani 1 1 d . . .
H30A H 0.0896 0.5487 0.9007 0.043 Uiso 1 1 calc R . .
C1B C 0.1236(5) 0.7313(3) 0.4509(4) 0.0328(14) Uani 1 1 d . . .
C2B C -0.0019(5) 0.6619(3) 0.3017(3) 0.0267(12) Uani 1 1 d . . .
C3B C 0.0413(5) 0.8326(4) 0.3582(4) 0.0337(14) Uani 1 1 d . . .
C4B C 0.2390(5) 0.5766(3) 0.2125(3) 0.0332(14) Uani 1 1 d . . .
H4B1 H 0.2969 0.5337 0.2091 0.040 Uiso 1 1 calc R . .
H4B2 H 0.1544 0.5427 0.2084 0.040 Uiso 1 1 calc R . .
C5B C 0.2580(5) 0.6311(3) 0.1360(4) 0.0346(14) Uani 1 1 d . . .
H5B1 H 0.3384 0.6706 0.1441 0.042 Uiso 1 1 calc R . .
H5B2 H 0.2618 0.5903 0.0838 0.042 Uiso 1 1 calc R . .
C6B C 0.1583(5) 0.6867(3) 0.1223(3) 0.0315(13) Uani 1 1 d . . .
H6B1 H 0.0767 0.6491 0.1230 0.038 Uiso 1 1 calc R . .
H6B2 H 0.1671 0.7081 0.0653 0.038 Uiso 1 1 calc R . .
C7B C 0.2449(5) 0.5542(3) 0.3866(3) 0.0300(13) Uani 1 1 d . . .
C8B C 0.3453(5) 0.5217(3) 0.4198(4) 0.0341(14) Uani 1 1 d . . .
H8B H 0.4264 0.5470 0.4067 0.041 Uiso 1 1 calc R . .
C9B C 0.3289(6) 0.4540(4) 0.4708(4) 0.0390(15) Uani 1 1 d . . .
H9B H 0.3984 0.4338 0.4933 0.047 Uiso 1 1 calc R . .
C10B C 0.2109(6) 0.4149(4) 0.4895(4) 0.0402(15) Uani 1 1 d . . .
H10B H 0.1992 0.3685 0.5252 0.048 Uiso 1 1 calc R . .
C11B C 0.1127(6) 0.4443(4) 0.4560(4) 0.0406(15) Uani 1 1 d . . .
H11B H 0.0318 0.4170 0.4673 0.049 Uiso 1 1 calc R . .
C12B C 0.1284(5) 0.5128(4) 0.4057(4) 0.0363(14) Uani 1 1 d . . .
H12B H 0.0580 0.5323 0.3835 0.044 Uiso 1 1 calc R . .
C13B C 0.4277(5) 0.6812(3) 0.3251(3) 0.0304(13) Uani 1 1 d . . .
C14B C 0.5111(5) 0.6483(4) 0.2707(4) 0.0378(14) Uani 1 1 d . . .
H14B H 0.4823 0.6044 0.2250 0.045 Uiso 1 1 calc R . .
C15B C 0.6358(5) 0.6791(4) 0.2824(4) 0.0473(16) Uani 1 1 d . . .
H15B H 0.6918 0.6557 0.2448 0.057 Uiso 1 1 calc R . .
C16B C 0.6805(5) 0.7433(4) 0.3479(4) 0.0465(17) Uani 1 1 d . . .
H16B H 0.7663 0.7647 0.3546 0.056 Uiso 1 1 calc R . .
C17B C 0.5989(5) 0.7762(4) 0.4039(4) 0.0415(15) Uani 1 1 d . . .
H17B H 0.6287 0.8190 0.4502 0.050 Uiso 1 1 calc R . .
C18B C 0.4727(5) 0.7460(3) 0.3917(4) 0.0342(13) Uani 1 1 d . . .
H18B H 0.4168 0.7698 0.4291 0.041 Uiso 1 1 calc R . .
C19B C 0.3108(5) 0.8487(3) 0.1790(4) 0.0332(14) Uani 1 1 d . . .
C20B C 0.3291(6) 0.8714(4) 0.0959(4) 0.0451(16) Uani 1 1 d . . .
H20B H 0.2644 0.8554 0.0539 0.054 Uiso 1 1 calc R . .
C21B C 0.4421(7) 0.9175(4) 0.0746(5) 0.0559(19) Uani 1 1 d . . .
H21B H 0.4555 0.9329 0.0183 0.067 Uiso 1 1 calc R . .
C22B C 0.5348(6) 0.9406(4) 0.1375(5) 0.0557(19) Uani 1 1 d . . .
H22B H 0.6118 0.9724 0.1236 0.067 Uiso 1 1 calc R . .
C23B C 0.5186(6) 0.9192(4) 0.2169(5) 0.0506(18) Uani 1 1 d . . .
H23B H 0.5839 0.9355 0.2583 0.061 Uiso 1 1 calc R . .
C24B C 0.4055(5) 0.8727(3) 0.2393(4) 0.0382(15) Uani 1 1 d . . .
H24B H 0.3942 0.8578 0.2959 0.046 Uiso 1 1 calc R . .
C25B C 0.0492(5) 0.8399(4) 0.1592(3) 0.0342(14) Uani 1 1 d . . .
C26B C 0.0743(6) 0.9292(4) 0.1493(4) 0.0423(15) Uani 1 1 d . . .
H26B H 0.1528 0.9622 0.1665 0.051 Uiso 1 1 calc R . .
C27B C -0.0137(6) 0.9706(4) 0.1145(4) 0.0524(18) Uani 1 1 d . . .
H27B H 0.0052 1.0314 0.1064 0.063 Uiso 1 1 calc R . .
C28B C -0.1293(6) 0.9238(5) 0.0914(4) 0.0577(19) Uani 1 1 d . . .
H28B H -0.1892 0.9516 0.0658 0.069 Uiso 1 1 calc R . .
C29B C -0.1566(6) 0.8368(5) 0.1060(4) 0.0532(18) Uani 1 1 d . . .
H29B H -0.2374 0.8053 0.0933 0.064 Uiso 1 1 calc R . .
C30B C -0.0694(5) 0.7953(4) 0.1383(4) 0.0412(15) Uani 1 1 d . . .
H30B H -0.0897 0.7347 0.1468 0.049 Uiso 1 1 calc R . .
H1B H 0.255(5) 0.823(4) 0.364(3) 0.053(17) Uiso 1 1 d . . .
H1A H 0.386(4) 0.825(2) 0.865(3) 0.022(12) Uiso 1 1 d 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
Mn1A C1A 1.812(6) . ?
Mn1A C3A 1.814(7) . ?
Mn1A C2A 1.837(6) . ?
Mn1A P1A 2.2881(18) . ?
Mn1A P2A 2.2927(17) . ?
Mn1A H1A 1.735(19) . ?
Mn1B C2B 1.809(5) . ?
Mn1B C3B 1.812(6) . ?
Mn1B C1B 1.814(7) . ?
Mn1B P2B 2.2828(18) . ?
Mn1B P1B 2.3047(16) . ?
Mn1B H1B 1.71(6) . ?
P1A C13A 1.833(5) . ?
P1A C7A 1.836(5) . ?
P1A C4A 1.841(5) . ?
P2A C19A 1.838(5) . ?
P2A C25A 1.841(6) . ?
P2A C6A 1.843(5) . ?
P1B C13B 1.826(5) . ?
P1B C4B 1.832(5) . ?
P1B C7B 1.836(6) . ?
P2B C19B 1.832(6) . ?
P2B C6B 1.838(5) . ?
P2B C25B 1.838(6) . ?
O1A C1A 1.146(6) . ?
O2A C2A 1.125(6) . ?
O3A C3A 1.133(7) . ?
O1B C1B 1.144(7) . ?
O2B C2B 1.144(6) . ?
O3B C3B 1.137(6) . ?
C4A C5A 1.535(7) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C6A 1.523(8) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A C8A 1.396(7) . ?
C7A C12A 1.404(8) . ?
C8A C9A 1.395(8) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.387(9) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.376(8) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.385(8) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C18A 1.384(7) . ?
C13A C14A 1.389(7) . ?
C14A C15A 1.360(8) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.393(8) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.385(8) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.390(8) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A C24A 1.384(8) . ?
C19A C20A 1.395(7) . ?
C20A C21A 1.391(8) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.362(9) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.392(9) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.375(8) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.382(8) . ?
C25A C30A 1.384(8) . ?
C26A C27A 1.384(8) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.382(9) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.373(8) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.376(8) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C4B C5B 1.538(8) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B C6B 1.526(7) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B C12B 1.390(7) . ?
C7B C8B 1.402(7) . ?
C8B C9B 1.376(8) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.391(8) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.359(8) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.378(8) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.388(8) . ?
C13B C18B 1.400(7) . ?
C14B C15B 1.383(8) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.382(8) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.387(8) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.397(8) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C19B C24B 1.379(8) . ?
C19B C20B 1.402(8) . ?
C20B C21B 1.395(9) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.390(10) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.335(10) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.404(8) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.389(7) . ?
C25B C30B 1.393(8) . ?
C26B C27B 1.381(8) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.382(10) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.373(9) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.359(8) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
