#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/03/2010373.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_2010373
loop_
_publ_author_name
'Gabino A. Carriedo'
'Lucía Fernández'
'Paloma Gómez'
'Santiago García-Granda'
'Amador Menéndez Velázquez'
_publ_section_title
;
cis-trans-[{N₃P₃Cl₄(C₆H₅)(PPh₂)}Mn(CO)₂(bipy)
 {P(OPh)₃}]PF₆. A Cationic Manganese--Carbonyl Complex with a
Phosphazenylphosphine Ligand
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              20
_journal_page_last               23
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C48 H38 Cl4 F6 Mn N5 O5 P6'
_chemical_formula_weight         1261.39
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                97.68(4)
_cell_angle_beta                 99.34(3)
_cell_angle_gamma                93.11(2)
_cell_formula_units_Z            1
_cell_length_a                   10.563(2)
_cell_length_b                   10.603(3)
_cell_length_c                   12.250(3)
_cell_measurement_temperature    293
_cell_volume                     1337.6(5)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.566
_refine_ls_R_factor_obs          0.0442
_refine_ls_wR_factor_obs         0.1082
_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               2010373
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Mn1 0.0000 0.0000 0.0000 0.0295(2) Uani d . 1 . Mn
Cl1 -0.4009(2) -0.4136(2) -0.2245(2) 0.0591(5) Uani d . 1 . Cl
Cl2 -0.2239(2) -0.5486(2) -0.3713(2) 0.0771(7) Uani d . 1 . Cl
Cl3 -0.3004(3) -0.2937(2) -0.6486(2) 0.0756(7) Uani d . 1 . Cl
Cl4 -0.4416(2) -0.0979(2) -0.5158(2) 0.0705(6) Uani d . 1 . Cl
P1 0.0908(2) 0.0135(2) 0.1773(2) 0.0373(4) Uani d . 1 . P
P2 -0.0858(2) 0.0050(2) -0.1897(2) 0.0290(4) Uani d . 1 . P
P3 -0.1010(2) -0.1726(2) -0.3148(2) 0.0299(4) Uani d . 1 . P
P4 -0.2821(2) -0.3748(2) -0.3271(2) 0.0393(4) Uani d . 1 . P
P5 -0.3084(2) -0.2227(2) -0.4901(2) 0.0398(4) Uani d . 1 . P
P6 -0.5638(2) -0.5400(2) -0.9677(2) 0.0669(6) Uani d . 1 . P
F1 -0.4183(7) -0.5677(8) -0.9821(8) 0.155(3) Uani d . 1 . F
F2 -0.6994(6) -0.5224(8) -0.946(2) 0.203(5) Uani d . 1 . F
F3 -0.5973(8) -0.6842(7) -0.9890(10) 0.169(4) Uani d . 1 . F
F4 -0.5930(9) -0.552(2) -1.0960(8) 0.190(4) Uani d . 1 . F
F5 -0.5210(10) -0.4030(8) -0.9504(13) 0.235(6) Uani d . 1 . F
F6 -0.5200(10) -0.542(2) -0.8444(8) 0.233(6) Uani d . 1 . F
O1 0.2605(5) -0.0284(5) -0.0491(5) 0.069(2) Uani d . 1 . O
O2 0.0296(5) 0.2814(5) 0.0241(5) 0.060(2) Uani d . 1 . O
O3 0.2038(5) 0.1263(5) 0.2105(4) 0.052(2) Uani d . 1 . O
O4 0.0095(5) 0.0287(4) 0.2772(4) 0.046(2) Uani d . 1 . O
O5 0.1699(5) -0.1026(5) 0.2091(4) 0.056(2) Uani d . 1 . O
N1 -0.1835(5) -0.0043(5) 0.0354(4) 0.029(2) Uani d . 1 . N
N2 -0.0391(5) -0.1909(4) 0.0028(4) 0.035(2) Uani d . 1 . N
N3 -0.1656(5) -0.2856(5) -0.2601(5) 0.036(2) Uani d . 1 . N
N4 -0.3641(6) -0.3313(6) -0.4320(5) 0.050(2) Uani d . 1 . N
N5 -0.1757(5) -0.1483(5) -0.4326(5) 0.040(2) Uani d . 1 . N
C1 0.1590(7) -0.0146(6) -0.0316(6) 0.037(2) Uani d . 1 . C
C2 0.0189(6) 0.1727(7) 0.0131(5) 0.035(2) Uani d . 1 . C
C12 -0.2360(6) -0.1209(7) 0.0464(6) 0.044(2) Uani d . 1 . C
C13 -0.3598(7) -0.1367(8) 0.0713(7) 0.054(2) Uani d . 1 . C
H13 -0.387(8) -0.241(9) 0.093(7) 0.09(3) Uiso d . 1 . H
C14 -0.4305(7) -0.0337(9) 0.0807(7) 0.061(2) Uani d . 1 . C
H14 -0.5144(7) -0.0440(9) 0.0939(7) 0.065(4) Uiso calc R 1 . H
C15 -0.3798(7) 0.0855(8) 0.0708(6) 0.049(2) Uani d . 1 . C
H15 -0.4272(7) 0.1566(8) 0.0784(6) 0.065(4) Uiso calc R 1 . H
C16 -0.2548(6) 0.0955(7) 0.0490(5) 0.039(2) Uani d . 1 . C
H16 -0.2187(6) 0.1759(7) 0.0436(5) 0.065(4) Uiso calc R 1 . H
C22 -0.1533(7) -0.2281(6) 0.0289(6) 0.042(2) Uani d . 1 . C
C23 -0.1885(8) -0.3503(7) 0.0377(8) 0.059(2) Uani d . 1 . C
H23 -0.260(8) -0.379(7) 0.064(6) 0.05(2) Uiso d . 1 . H
C24 -0.1024(9) -0.4425(8) 0.0228(8) 0.070(2) Uani d . 1 . C
H24 -0.1241(9) -0.5267(8) 0.0305(8) 0.065(4) Uiso calc R 1 . H
C25 0.0136(9) -0.4092(7) -0.0029(7) 0.061(2) Uani d . 1 . C
H25 0.0717(9) -0.4704(7) -0.0148(7) 0.065(4) Uiso calc R 1 . H
C26 0.0442(7) -0.2827(7) -0.0111(6) 0.049(2) Uani d . 1 . C
H26 0.1248(7) -0.2596(7) -0.0268(6) 0.065(4) Uiso calc R 1 . H
C31 0.2781(6) 0.1700(7) 0.3148(6) 0.047(2) Uani d . 1 . C
C32 0.3497(7) 0.2833(7) 0.3180(7) 0.053(2) Uani d . 1 . C
H32 0.3463(7) 0.3236(7) 0.2547(7) 0.065(4) Uiso calc R 1 . H
C33 0.4257(8) 0.3347(8) 0.4163(8) 0.068(2) Uani d . 1 . C
H33 0.4727(8) 0.4123(8) 0.4198(8) 0.065(4) Uiso calc R 1 . H
C34 0.4355(8) 0.2757(9) 0.5110(8) 0.067(2) Uani d . 1 . C
H34 0.4891(8) 0.3108(9) 0.5772(8) 0.065(4) Uiso calc R 1 . H
C35 0.3622(9) 0.1629(9) 0.5024(7) 0.066(2) Uani d . 1 . C
H35 0.3665(9) 0.1209(9) 0.5647(7) 0.065(4) Uiso calc R 1 . H
C36 0.2841(8) 0.1107(8) 0.4073(6) 0.063(2) Uani d . 1 . C
H36 0.2348(8) 0.0346(8) 0.4047(6) 0.065(4) Uiso calc R 1 . H
C41 -0.0797(7) 0.1206(7) 0.2916(6) 0.046(2) Uani d . 1 . C
C42 -0.0562(7) 0.2442(7) 0.2725(6) 0.049(2) Uani d . 1 . C
H42 0.0197(7) 0.2707(7) 0.2501(6) 0.065(4) Uiso calc R 1 . H
C43 -0.1499(9) 0.3265(7) 0.2878(6) 0.056(2) Uani d . 1 . C
H43 -0.1367(9) 0.4100(7) 0.2742(6) 0.065(4) Uiso calc R 1 . H
C44 -0.2610(10) 0.2914(9) 0.3220(7) 0.069(2) Uani d . 1 . C
H44 -0.3230(10) 0.3496(9) 0.3307(7) 0.065(4) Uiso calc R 1 . H
C45 -0.2809(8) 0.1674(9) 0.3437(7) 0.064(2) Uani d . 1 . C
H45 -0.3558(8) 0.1429(9) 0.3687(7) 0.065(4) Uiso calc R 1 . H
C46 -0.1910(7) 0.0804(7) 0.3287(6) 0.051(2) Uani d . 1 . C
H46 -0.2042(7) -0.0029(7) 0.3429(6) 0.065(4) Uiso calc R 1 . H
C51 0.1579(7) -0.2105(6) 0.2613(5) 0.043(2) Uani d . 1 . C
C52 0.2609(9) -0.2807(8) 0.2678(8) 0.075(3) Uani d . 1 . C
H52 0.3324(9) -0.2562(8) 0.2380(8) 0.065(4) Uiso calc R 1 . H
C53 0.260(2) -0.3880(10) 0.319(2) 0.103(4) Uani d . 1 . C
H53 0.331(2) -0.4370(10) 0.325(2) 0.065(4) Uiso calc R 1 . H
C54 0.151(2) -0.4236(9) 0.3609(9) 0.093(3) Uani d . 1 . C
H54 0.148(2) -0.4980(9) 0.3933(9) 0.065(4) Uiso calc R 1 . H
C55 0.0486(9) -0.3518(8) 0.3561(8) 0.073(3) Uani d . 1 . C
H55 -0.0225(9) -0.3747(8) 0.3871(8) 0.065(4) Uiso calc R 1 . H
C56 0.0511(8) -0.2443(7) 0.3044(8) 0.064(2) Uani d . 1 . C
H56 -0.0191(8) -0.1949(7) 0.2988(8) 0.065(4) Uiso calc R 1 . H
C61 -0.2531(6) 0.0461(6) -0.2080(5) 0.032(2) Uani d . 1 . C
C62 -0.3509(6) -0.0415(7) -0.2045(5) 0.040(2) Uani d . 1 . C
H62 -0.3334(6) -0.1263(7) -0.2031(5) 0.065(4) Uiso calc R 1 . H
C63 -0.4779(7) -0.0079(9) -0.2029(6) 0.057(2) Uani d . 1 . C
H63 -0.5445(7) -0.0687(9) -0.2023(6) 0.065(4) Uiso calc R 1 . H
C64 -0.4983(8) 0.118(2) -0.2022(7) 0.069(3) Uani d . 1 . C
H64 -0.5807(8) 0.143(2) -0.1991(7) 0.065(4) Uiso calc R 1 . H
C65 -0.4033(9) 0.2075(9) -0.2059(7) 0.066(2) Uani d . 1 . C
H65 -0.4214(9) 0.2923(9) -0.2062(7) 0.065(4) Uiso calc R 1 . H
C66 -0.2812(7) 0.1734(7) -0.2091(6) 0.045(2) Uani d . 1 . C
H66 -0.2163(7) 0.2351(7) -0.2120(6) 0.065(4) Uiso calc R 1 . H
C71 -0.0081(6) 0.1185(6) -0.2636(5) 0.031(2) Uani d . 1 . C
C72 -0.0666(7) 0.1461(6) -0.3651(6) 0.042(2) Uani d . 1 . C
H72 -0.1463(7) 0.1047(6) -0.3975(6) 0.065(4) Uiso calc R 1 . H
C73 -0.0110(8) 0.2333(7) -0.4209(6) 0.049(2) Uani d . 1 . C
H73 -0.0526(8) 0.2502(7) -0.4897(6) 0.065(4) Uiso calc R 1 . H
C74 0.1086(8) 0.2957(7) -0.3725(7) 0.056(2) Uani d . 1 . C
H74 0.1467(8) 0.3551(7) -0.4090(7) 0.065(4) Uiso calc R 1 . H
C75 0.1695(7) 0.2703(7) -0.2728(7) 0.056(2) Uani d . 1 . C
H75 0.2498(7) 0.3115(7) -0.2418(7) 0.065(4) Uiso calc R 1 . H
C76 0.1127(7) 0.1825(7) -0.2157(6) 0.045(2) Uani d . 1 . C
H76 0.1545(7) 0.1664(7) -0.1466(6) 0.065(4) Uiso calc R 1 . H
C81 0.0608(6) -0.2053(6) -0.3295(6) 0.033(2) Uani d . 1 . C
C82 0.1279(7) -0.1356(7) -0.3911(6) 0.045(2) Uani d . 1 . C
H82 0.0918(7) -0.0684(7) -0.4233(6) 0.065(4) Uiso calc R 1 . H
C83 0.2509(7) -0.1675(8) -0.4045(7) 0.059(2) Uani d . 1 . C
H83 0.2983(7) -0.1193(8) -0.4442(7) 0.065(4) Uiso calc R 1 . H
C84 0.3022(7) -0.2665(8) -0.3614(7) 0.060(2) Uani d . 1 . C
H84 0.3831(7) -0.2880(8) -0.3747(7) 0.065(4) Uiso calc R 1 . H
C85 0.2386(7) -0.3369(7) -0.2979(7) 0.055(2) Uani d . 1 . C
H85 0.2767(7) -0.4032(7) -0.2657(7) 0.065(4) Uiso calc R 1 . H
C86 0.1148(7) -0.3060(7) -0.2831(7) 0.053(2) Uani d . 1 . C
H86 0.0687(7) -0.3534(7) -0.2419(7) 0.065(4) Uiso calc R 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 C1 . 1.793(7) yes
Mn1 C2 . 1.814(7) yes
Mn1 N2 . 2.050(5) yes
Mn1 N1 . 2.053(5) yes
Mn1 P1 . 2.210(2) yes
Mn1 P2 . 2.362(2) yes
Cl1 P4 . 1.979(3) yes
Cl2 P4 . 2.008(2) yes
Cl3 P5 . 2.004(3) yes
Cl4 P5 . 2.000(3) yes
P1 O5 . 1.581(5) yes
P1 O4 . 1.603(5) yes
P1 O3 . 1.606(5) yes
P2 C61 . 1.829(6) ?
P2 C71 . 1.836(6) ?
P2 P3 . 2.245(2) yes
P3 N5 . 1.588(6) yes
P3 N3 . 1.621(5) yes
P3 C81 . 1.794(6) ?
P4 N3 . 1.556(5) yes
P4 N4 . 1.566(7) yes
P5 N4 . 1.569(6) yes
P5 N5 . 1.579(6) yes
P6 F5 . 1.474(7) ?
P6 F6 . 1.510(9) ?
P6 F2 . 1.516(7) ?
P6 F3 . 1.528(7) ?
P6 F4 . 1.539(9) ?
P6 F1 . 1.613(7) ?
O1 C1 . 1.141(7) yes
O2 C2 . 1.139(7) yes
O3 C31 . 1.392(8) ?
O4 C41 . 1.405(8) ?
O5 C51 . 1.394(8) ?
N1 C16 . 1.340(8) ?
N1 C12 . 1.360(8) ?
N2 C22 . 1.348(8) ?
N2 C26 . 1.360(8) ?
C12 C13 . 1.396(9) ?
C12 C22 . 1.490(10) ?
C13 C14 . 1.360(10) ?
C14 C15 . 1.37(2) ?
C15 C16 . 1.390(9) ?
C22 C23 . 1.351(9) ?
C23 C24 . 1.39(2) ?
C24 C25 . 1.35(2) ?
C25 C26 . 1.380(10) ?
C31 C36 . 1.360(10) ?
C31 C32 . 1.380(10) ?
C32 C33 . 1.36(2) ?
C33 C34 . 1.38(2) ?
C34 C35 . 1.37(2) ?
C35 C36 . 1.35(2) ?
C41 C42 . 1.380(10) ?
C41 C46 . 1.390(10) ?
C42 C43 . 1.370(10) ?
C43 C44 . 1.36(2) ?
C44 C45 . 1.39(2) ?
C45 C46 . 1.38(2) ?
C51 C52 . 1.350(10) ?
C51 C56 . 1.370(10) ?
C52 C53 . 1.37(2) ?
C53 C54 . 1.39(2) ?
C54 C55 . 1.35(2) ?
C55 C56 . 1.38(2) ?
C61 C62 . 1.362(9) ?
C61 C66 . 1.399(9) ?
C62 C63 . 1.410(10) ?
C63 C64 . 1.36(2) ?
C64 C65 . 1.35(2) ?
C65 C66 . 1.360(10) ?
C71 C72 . 1.371(9) ?
C71 C76 . 1.410(9) ?
C72 C73 . 1.380(10) ?
C73 C74 . 1.40(2) ?
C74 C75 . 1.35(2) ?
C75 C76 . 1.400(10) ?
C81 C82 . 1.372(9) ?
C81 C86 . 1.380(10) ?
C82 C83 . 1.390(10) ?
C83 C84 . 1.34(2) ?
C84 C85 . 1.37(2) ?
C85 C86 . 1.400(10) ?
_cod_duplicate_entry 2003168
