#------------------------------------------------------------------------------
#$Date: 2017-09-12 15:05:52 +0300 (Tue, 12 Sep 2017) $
#$Revision: 200786 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/31/2003168.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_2003168
loop_
_publ_author_name
'Carriedo, Gabino A.'
'Fernández, Lucia'
'Gómez, Paloma'
'Garcia-Granda, Santiago'
'Velázquez, Amador Menéndez'
_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_coden_ASTM              ACSCEE
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              20
_journal_page_last               23
_journal_paper_doi               10.1107/s0108270194006943
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_sum            'C48 H38 Cl4 F6 Mn N5 O5 P6'
_chemical_formula_weight         1261.39
_space_group_IT_number           1
_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_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     1337.6(5)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10470
_diffrn_reflns_theta_max         24.97
_diffrn_standards_decay_%        12.00
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.31
_exptl_absorpt_correction_T_min  0.28
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       'prismatic plate'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.30
_refine_ls_abs_structure_details
;
Flack H D (1983), Acta Cryst. A39, 876-881
;
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.957
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_hydrogen_treatment
' H atoms refined as riding with common isotropic U'
_refine_ls_number_parameters     682
_refine_ls_number_reflns         7302
_refine_ls_R_factor_obs          0.0442
_refine_ls_shift/esd_max         0.055
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0665P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1144
_refine_ls_wR_factor_obs         0.1082
_reflns_number_observed          5057
_reflns_number_total             7302
_reflns_observed_criterion       I>2\s(I)
_cod_database_code               2003168
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn1 1 0.0000 0.0000 0.0000 0.0295(2)
Cl1 1 -0.4009(2) -0.4136(2) -0.2245(2) 0.0591(5)
Cl2 1 -0.2239(2) -0.5486(2) -0.3713(2) 0.0771(7)
Cl3 1 -0.3004(3) -0.2937(2) -0.6486(2) 0.0756(7)
Cl4 1 -0.4416(2) -0.0979(2) -0.5158(2) 0.0705(6)
P1 1 0.0908(2) 0.0135(2) 0.1773(2) 0.0373(4)
P2 1 -0.0858(2) 0.0050(2) -0.1897(2) 0.0290(4)
P3 1 -0.1010(2) -0.1726(2) -0.3148(2) 0.0299(4)
P4 1 -0.2821(2) -0.3748(2) -0.3271(2) 0.0393(4)
P5 1 -0.3084(2) -0.2227(2) -0.4901(2) 0.0398(4)
P6 1 -0.5638(2) -0.5400(2) -0.9677(2) 0.0669(6)
F1 1 -0.4183(7) -0.5677(8) -0.9821(8) 0.155(3)
F2 1 -0.6994(6) -0.5224(8) -0.946(2) 0.203(5)
F3 1 -0.5973(8) -0.6842(7) -0.989(1) 0.169(4)
F4 1 -0.5930(9) -0.552(2) -1.0960(8) 0.190(4)
F5 1 -0.521(1) -0.4030(8) -0.9504(13) 0.235(6)
F6 1 -0.520(1) -0.542(2) -0.8444(8) 0.233(6)
O1 1 0.2605(5) -0.0284(5) -0.0491(5) 0.069(2)
O2 1 0.0296(5) 0.2814(5) 0.0241(5) 0.060(2)
O3 1 0.2038(5) 0.1263(5) 0.2105(4) 0.052(2)
O4 1 0.0095(5) 0.0287(4) 0.2772(4) 0.046(2)
O5 1 0.1699(5) -0.1026(5) 0.2091(4) 0.056(2)
N1 1 -0.1835(5) -0.0043(5) 0.0354(4) 0.029(2)
N2 1 -0.0391(5) -0.1909(4) 0.0028(4) 0.035(2)
N3 1 -0.1656(5) -0.2856(5) -0.2601(5) 0.036(2)
N4 1 -0.3641(6) -0.3313(6) -0.4320(5) 0.050(2)
N5 1 -0.1757(5) -0.1483(5) -0.4326(5) 0.040(2)
C1 1 0.1590(7) -0.0146(6) -0.0316(6) 0.037(2)
C2 1 0.0189(6) 0.1727(7) 0.0131(5) 0.035(2)
C12 1 -0.2360(6) -0.1209(7) 0.0464(6) 0.044(2)
C13 1 -0.3598(7) -0.1367(8) 0.0713(7) 0.054(2)
H13 1 -0.387(8) -0.241(9) 0.093(7) 0.09(3)
C14 1 -0.4305(7) -0.0337(9) 0.0807(7) 0.061(2)
H14 1 -0.5144(7) -0.0440(9) 0.0939(7) 0.065(4)
C15 1 -0.3798(7) 0.0855(8) 0.0708(6) 0.049(2)
H15 1 -0.4272(7) 0.1566(8) 0.0784(6) 0.065(4)
C16 1 -0.2548(6) 0.0955(7) 0.0490(5) 0.039(2)
H16 1 -0.2187(6) 0.1759(7) 0.0436(5) 0.065(4)
C22 1 -0.1533(7) -0.2281(6) 0.0289(6) 0.042(2)
C23 1 -0.1885(8) -0.3503(7) 0.0377(8) 0.059(2)
H23 1 -0.260(8) -0.379(7) 0.064(6) 0.05(2)
C24 1 -0.1024(9) -0.4425(8) 0.0228(8) 0.070(2)
H24 1 -0.1241(9) -0.5267(8) 0.0305(8) 0.065(4)
C25 1 0.0136(9) -0.4092(7) -0.0029(7) 0.061(2)
H25 1 0.0717(9) -0.4704(7) -0.0148(7) 0.065(4)
C26 1 0.0442(7) -0.2827(7) -0.0111(6) 0.049(2)
H26 1 0.1248(7) -0.2596(7) -0.0268(6) 0.065(4)
C31 1 0.2781(6) 0.1700(7) 0.3148(6) 0.047(2)
C32 1 0.3497(7) 0.2833(7) 0.3180(7) 0.053(2)
H32 1 0.3463(7) 0.3236(7) 0.2547(7) 0.065(4)
C33 1 0.4257(8) 0.3347(8) 0.4163(8) 0.068(2)
H33 1 0.4727(8) 0.4123(8) 0.4198(8) 0.065(4)
C34 1 0.4355(8) 0.2757(9) 0.5110(8) 0.067(2)
H34 1 0.4891(8) 0.3108(9) 0.5772(8) 0.065(4)
C35 1 0.3622(9) 0.1629(9) 0.5024(7) 0.066(2)
H35 1 0.3665(9) 0.1209(9) 0.5647(7) 0.065(4)
C36 1 0.2841(8) 0.1107(8) 0.4073(6) 0.063(2)
H36 1 0.2348(8) 0.0346(8) 0.4047(6) 0.065(4)
C41 1 -0.0797(7) 0.1206(7) 0.2916(6) 0.046(2)
C42 1 -0.0562(7) 0.2442(7) 0.2725(6) 0.049(2)
H42 1 0.0197(7) 0.2707(7) 0.2501(6) 0.065(4)
C43 1 -0.1499(9) 0.3265(7) 0.2878(6) 0.056(2)
H43 1 -0.1367(9) 0.4100(7) 0.2742(6) 0.065(4)
C44 1 -0.261(1) 0.2914(9) 0.3220(7) 0.069(2)
H44 1 -0.323(1) 0.3496(9) 0.3307(7) 0.065(4)
C45 1 -0.2809(8) 0.1674(9) 0.3437(7) 0.064(2)
H45 1 -0.3558(8) 0.1429(9) 0.3687(7) 0.065(4)
C46 1 -0.1910(7) 0.0804(7) 0.3287(6) 0.051(2)
H46 1 -0.2042(7) -0.0029(7) 0.3429(6) 0.065(4)
C51 1 0.1579(7) -0.2105(6) 0.2613(5) 0.043(2)
C52 1 0.2609(9) -0.2807(8) 0.2678(8) 0.075(3)
H52 1 0.3324(9) -0.2562(8) 0.2380(8) 0.065(4)
C53 1 0.260(2) -0.388(1) 0.319(2) 0.103(4)
H53 1 0.331(2) -0.437(1) 0.325(2) 0.065(4)
C54 1 0.151(2) -0.4236(9) 0.3609(9) 0.093(3)
H54 1 0.148(2) -0.4980(9) 0.3933(9) 0.065(4)
C55 1 0.0486(9) -0.3518(8) 0.3561(8) 0.073(3)
H55 1 -0.0225(9) -0.3747(8) 0.3871(8) 0.065(4)
C56 1 0.0511(8) -0.2443(7) 0.3044(8) 0.064(2)
H56 1 -0.0191(8) -0.1949(7) 0.2988(8) 0.065(4)
C61 1 -0.2531(6) 0.0461(6) -0.2080(5) 0.032(2)
C62 1 -0.3509(6) -0.0415(7) -0.2045(5) 0.040(2)
H62 1 -0.3334(6) -0.1263(7) -0.2031(5) 0.065(4)
C63 1 -0.4779(7) -0.0079(9) -0.2029(6) 0.057(2)
H63 1 -0.5445(7) -0.0687(9) -0.2023(6) 0.065(4)
C64 1 -0.4983(8) 0.118(2) -0.2022(7) 0.069(3)
H64 1 -0.5807(8) 0.143(2) -0.1991(7) 0.065(4)
C65 1 -0.4033(9) 0.2075(9) -0.2059(7) 0.066(2)
H65 1 -0.4214(9) 0.2923(9) -0.2062(7) 0.065(4)
C66 1 -0.2812(7) 0.1734(7) -0.2091(6) 0.045(2)
H66 1 -0.2163(7) 0.2351(7) -0.2120(6) 0.065(4)
C71 1 -0.0081(6) 0.1185(6) -0.2636(5) 0.031(2)
C72 1 -0.0666(7) 0.1461(6) -0.3651(6) 0.042(2)
H72 1 -0.1463(7) 0.1047(6) -0.3975(6) 0.065(4)
C73 1 -0.0110(8) 0.2333(7) -0.4209(6) 0.049(2)
H73 1 -0.0526(8) 0.2502(7) -0.4897(6) 0.065(4)
C74 1 0.1086(8) 0.2957(7) -0.3725(7) 0.056(2)
H74 1 0.1467(8) 0.3551(7) -0.4090(7) 0.065(4)
C75 1 0.1695(7) 0.2703(7) -0.2728(7) 0.056(2)
H75 1 0.2498(7) 0.3115(7) -0.2418(7) 0.065(4)
C76 1 0.1127(7) 0.1825(7) -0.2157(6) 0.045(2)
H76 1 0.1545(7) 0.1664(7) -0.1466(6) 0.065(4)
C81 1 0.0608(6) -0.2053(6) -0.3295(6) 0.033(2)
C82 1 0.1279(7) -0.1356(7) -0.3911(6) 0.045(2)
H82 1 0.0918(7) -0.0684(7) -0.4233(6) 0.065(4)
C83 1 0.2509(7) -0.1675(8) -0.4045(7) 0.059(2)
H83 1 0.2983(7) -0.1193(8) -0.4442(7) 0.065(4)
C84 1 0.3022(7) -0.2665(8) -0.3614(7) 0.060(2)
H84 1 0.3831(7) -0.2880(8) -0.3747(7) 0.065(4)
C85 1 0.2386(7) -0.3369(7) -0.2979(7) 0.055(2)
H85 1 0.2767(7) -0.4032(7) -0.2657(7) 0.065(4)
C86 1 0.1148(7) -0.3060(7) -0.2831(7) 0.053(2)
H86 1 0.0687(7) -0.3534(7) -0.2419(7) 0.065(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000
Cl Cl 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1484 0.1
F F 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0171 0.010
Mn Mn 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.3368 0.7
N N 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.003
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006
P P 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1023 0.094
