# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_[Mn(triazolateCO-Phe-OCH3,CF3)(bpyCH3,CH3)(CO)3]
_audit_creation_date             2014-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_systematic        
"(OC-6-33)-tricarbonyl(4,4'-dimethyl-2,2'-bipyridine)(4-oxo-DL-phenylalanyl-5-trifluoromethyl-2H-1,2,3-triazolate-N2) manganese(I)"
_chemical_formula_moiety         'C29 H24 F3 Mn N6 O6'
_chemical_formula_sum            'C29 H24 F3 Mn N6 O6'
_chemical_formula_weight         664.48
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mn 0.34779 0.73263 11.28190 7.35730 3.01930 2.24410 5.34090 0.34320 17.86740
83.75430 1.089599967
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z

_symmetry_Int_Tables_number      4
_cell_length_a                   9.2447(8)
_cell_length_b                   15.2085(12)
_cell_length_c                   10.6362(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.280(3)
_cell_angle_gamma                90
_cell_volume                     1479.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6654
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.35
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.9418
_exptl_absorpt_correction_T_min  0.8034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1022 before and 0.0557 after correction. The Ratio of minimum to maximum transmission is 0.8393. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.4911
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             681.0834
_exptl_crystal_recrystallization_method 
'crystalls were obtained by slow diffusion of hexane in DCM solution'
_exptl_crystal_size_max          0.645
_exptl_crystal_size_mid          0.406
_exptl_crystal_size_min          0.382
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18131
_diffrn_reflns_theta_full        25.9978
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.93
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9926
_diffrn_measured_fraction_theta_max 0.9926
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.985
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_gt                5342
_reflns_number_total             5767
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         0.3420
_refine_diff_density_min         -0.2685
_refine_diff_density_rms         0.0560
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.000(12)
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             10.5253
_refine_ls_goodness_of_fit_ref   1.0369
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    41
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.0369
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0750
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Mn1 Mn 0.33821(3) 0.72091(2) 0.35415(3) 0.01794(9) Uani 1.000000 .
F1 F 0.77599(16) 0.94467(9) 0.23844(15) 0.0307(4) Uani 1.000000 .
F2 F 0.96334(14) 0.86403(9) 0.29627(14) 0.0300(4) Uani 1.000000 .
F3 F 0.89038(16) 0.95502(10) 0.42782(15) 0.0357(4) Uani 1.000000 .
O5 O 0.83911(19) 0.54413(12) 0.78270(17) 0.0285(4) Uani 1.000000 .
O1 O 0.03156(17) 0.66220(12) 0.31551(18) 0.0316(4) Uani 1.000000 .
O4 O 1.02442(17) 0.78112(12) 0.55239(16) 0.0276(4) Uani 1.000000 .
O6 O 1.05272(19) 0.55924(12) 0.91046(16) 0.0295(4) Uani 1.000000 .
N6 N 0.8909(2) 0.68043(13) 0.64090(18) 0.0196(4) Uani 1.000000 .
H6 H 0.8100(2) 0.65168(13) 0.63320(18) 0.0235(5) Uiso 1.000000 R
N4 N 0.31048(19) 0.82276(13) 0.47263(18) 0.0174(4) Uani 1.000000 .
N1 N 0.65205(18) 0.71895(15) 0.46942(16) 0.0185(4) Uani 1.000000 .
O3 O 0.2839(2) 0.81966(13) 0.11405(17) 0.0359(5) Uani 1.000000 .
N5 N 0.38015(19) 0.66076(13) 0.52612(18) 0.0173(4) Uani 1.000000 .
C5 C 0.7473(2) 0.82870(16) 0.3769(2) 0.0188(5) Uani 1.000000 .
N2 N 0.55306(19) 0.75598(12) 0.38388(17) 0.0172(4) Uani 1.000000 .
O2 O 0.3866(2) 0.56680(13) 0.19981(19) 0.0395(5) Uani 1.000000 .
N3 N 0.6068(2) 0.82358(13) 0.32579(18) 0.0192(4) Uani 1.000000 .
C12 C 0.2670(2) 0.90407(16) 0.4381(2) 0.0207(5) Uani 1.000000 .
H12 H 0.2460(2) 0.91693(16) 0.3519(2) 0.0249(6) Uiso 1.000000 R
C4 C 0.7758(2) 0.76352(15) 0.4665(2) 0.0178(5) Uani 1.000000 .
C1 C 0.1481(3) 0.68791(16) 0.3340(2) 0.0222(5) Uani 1.000000 .
C2 C 0.3710(3) 0.62644(17) 0.2617(2) 0.0246(6) Uani 1.000000 .
C13 C 0.3824(2) 0.71455(17) 0.6281(2) 0.0181(5) Uani 1.000000 .
C24 C 0.9036(3) 0.76515(16) 0.8959(2) 0.0238(5) Uani 1.000000 .
C6 C 0.8438(3) 0.89703(17) 0.3353(2) 0.0246(6) Uani 1.000000 .
C7 C 0.9090(2) 0.74291(15) 0.5553(2) 0.0208(5) Uani 1.000000 .
C3 C 0.3063(3) 0.78316(17) 0.2086(3) 0.0242(6) Uani 1.000000 .
C9 C 0.3248(2) 0.86855(16) 0.6883(2) 0.0201(5) Uani 1.000000 .
H9 H 0.3468(2) 0.85466(16) 0.7741(2) 0.0241(6) Uiso 1.000000 R
C21 C 0.9535(3) 0.58096(16) 0.8127(2) 0.0237(6) Uani 1.000000 .
C8 C 0.3386(2) 0.80490(15) 0.5977(2) 0.0182(5) Uani 1.000000 .
C15 C 0.4662(2) 0.59641(16) 0.7712(2) 0.0224(5) Uani 1.000000 .
C20 C 1.0034(2) 0.66029(16) 0.7453(2) 0.0218(5) Uani 1.000000 .
H20 H 1.0933(2) 0.64524(16) 0.7113(2) 0.0262(6) Uiso 1.000000 R
C18 C 0.2566(3) 1.02078(18) 0.7486(3) 0.0325(7) Uani 1.000000 .
H18a H 0.1556(5) 1.0218(9) 0.7604(14) 0.0487(10) Uiso 1.000000 GR
H18b H 0.3161(16) 1.0073(7) 0.8279(5) 0.0487(10) Uiso 1.000000 GR
H18c H 0.2838(19) 1.0773(2) 0.7193(8) 0.0487(10) Uiso 1.000000 GR
C11 C 0.2520(3) 0.96931(16) 0.5238(2) 0.0235(5) Uani 1.000000 .
H11 H 0.2235(3) 1.02534(16) 0.4953(2) 0.0282(6) Uiso 1.000000 R
C17 C 0.4208(3) 0.57778(16) 0.5469(2) 0.0218(5) Uani 1.000000 .
H17 H 0.4199(3) 0.54078(16) 0.4772(2) 0.0262(6) Uiso 1.000000 R
C16 C 0.4642(3) 0.54359(16) 0.6656(2) 0.0240(6) Uani 1.000000 .
H16 H 0.4922(3) 0.48494(16) 0.6749(2) 0.0288(7) Uiso 1.000000 R
C25 C 0.8028(3) 0.82375(17) 0.8357(2) 0.0271(6) Uani 1.000000 .
H25 H 0.8168(3) 0.84772(17) 0.7579(2) 0.0325(7) Uiso 1.000000 R
C19 C 0.5109(3) 0.56172(19) 0.9018(2) 0.0347(7) Uani 1.000000 .
H19a H 0.4289(6) 0.5335(11) 0.9309(7) 0.0521(10) Uiso 1.000000 GR
H19b H 0.5886(14) 0.5199(9) 0.9010(4) 0.0521(10) Uiso 1.000000 GR
H19c H 0.5440(19) 0.6094(2) 0.9579(4) 0.0521(10) Uiso 1.000000 GR
C14 C 0.4239(2) 0.68318(16) 0.7492(2) 0.0211(5) Uani 1.000000 .
H14 H 0.4236(2) 0.72101(16) 0.8179(2) 0.0253(6) Uiso 1.000000 R
C27 C 0.6583(3) 0.81170(19) 1.0037(3) 0.0401(8) Uani 1.000000 .
H27 H 0.5764(3) 0.82750(19) 1.0401(3) 0.0481(9) Uiso 1.000000 R
C22 C 1.0157(4) 0.4852(2) 0.9840(3) 0.0414(8) Uani 1.000000 .
H22a H 1.003(3) 0.4339(4) 0.9309(6) 0.0621(12) Uiso 1.000000 GR
H22b H 1.0928(12) 0.4751(10) 1.0532(13) 0.0621(12) Uiso 1.000000 GR
H22c H 0.9264(14) 0.4972(7) 1.0169(19) 0.0621(12) Uiso 1.000000 GR
C28 C 0.7569(3) 0.75267(19) 1.0638(3) 0.0400(7) Uani 1.000000 .
H28 H 0.7413(3) 0.72786(19) 1.1406(3) 0.0479(9) Uiso 1.000000 R
C23 C 1.0347(2) 0.73830(17) 0.8367(2) 0.0256(6) Uani 1.000000 .
H23a H 1.0672(2) 0.78795(17) 0.7908(2) 0.0307(7) Uiso 1.000000 R
H23b H 1.1134(2) 0.72260(17) 0.9034(2) 0.0307(7) Uiso 1.000000 R
C10 C 0.2789(2) 0.95234(16) 0.6526(2) 0.0223(5) Uani 1.000000 .
C29 C 0.8785(3) 0.73009(19) 1.0110(2) 0.0313(6) Uani 1.000000 .
H29 H 0.9453(3) 0.69054(19) 1.0532(2) 0.0376(7) Uiso 1.000000 R
C26 C 0.6808(3) 0.84735(18) 0.8899(3) 0.0345(7) Uani 1.000000 .
H26 H 0.6141(3) 0.88744(18) 0.8489(3) 0.0414(8) Uiso 1.000000 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 N4 2.0362(19) . ?
Mn1 N5 2.032(2) . ?
Mn1 N2 2.0368(18) . ?
Mn1 C1 1.811(2) . ?
Mn1 C2 1.792(3) . ?
Mn1 C3 1.802(3) . ?
F1 C6 1.339(3) . ?
F2 C6 1.334(3) . ?
F3 C6 1.345(3) . ?
O5 C21 1.199(3) . ?
O1 C1 1.136(3) . ?
O4 C7 1.219(3) . ?
O6 C21 1.326(3) . ?
O6 C22 1.440(3) . ?
N6 C7 1.343(3) . ?
N6 C20 1.440(3) . ?
N4 C12 1.335(3) . ?
N4 C8 1.346(3) . ?
N1 N2 1.320(2) . ?
N1 C4 1.334(3) . ?
O3 C3 1.142(3) . ?
N5 C13 1.356(3) . ?
N5 C17 1.326(3) . ?
C5 N3 1.336(3) . ?
C5 C4 1.375(3) . ?
C5 C6 1.478(3) . ?
N2 N3 1.332(3) . ?
O2 C2 1.142(3) . ?
C12 C11 1.368(3) . ?
C4 C7 1.473(3) . ?
C13 C8 1.456(3) . ?
C13 C14 1.376(3) . ?
C24 C25 1.379(4) . ?
C24 C23 1.500(3) . ?
C24 C29 1.386(3) . ?
C9 C8 1.385(3) . ?
C9 C10 1.379(3) . ?
C21 C20 1.509(4) . ?
C15 C16 1.379(3) . ?
C15 C19 1.488(3) . ?
C15 C14 1.387(3) . ?
C20 C23 1.535(3) . ?
C18 C10 1.493(4) . ?
C11 C10 1.380(3) . ?
C17 C16 1.371(3) . ?
C25 C26 1.386(4) . ?
C27 C28 1.370(4) . ?
C27 C26 1.369(4) . ?
C28 C29 1.371(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Mn1 N4 79.05(8) . . ?
N2 Mn1 N4 84.93(7) . . ?
N2 Mn1 N5 85.57(7) . . ?
C1 Mn1 N4 94.44(9) . . ?
C1 Mn1 N5 92.17(9) . . ?
C1 Mn1 N2 177.73(10) . . ?
C2 Mn1 N4 175.01(10) . . ?
C2 Mn1 N5 96.19(10) . . ?
C2 Mn1 N2 93.27(9) . . ?
C2 Mn1 C1 87.18(11) . . ?
C3 Mn1 N4 96.45(10) . . ?
C3 Mn1 N5 174.95(10) . . ?
C3 Mn1 N2 91.78(9) . . ?
C3 Mn1 C1 90.46(11) . . ?
C3 Mn1 C2 88.25(12) . . ?
C22 O6 C21 115.4(2) . . ?
C20 N6 C7 121.7(2) . . ?
C12 N4 Mn1 126.44(17) . . ?
C8 N4 Mn1 115.76(16) . . ?
C8 N4 C12 117.8(2) . . ?
C4 N1 N2 106.20(19) . . ?
C13 N5 Mn1 115.30(16) . . ?
C17 N5 Mn1 126.26(17) . . ?
C17 N5 C13 118.0(2) . . ?
C4 C5 N3 108.5(2) . . ?
C6 C5 N3 120.8(2) . . ?
C6 C5 C4 130.6(2) . . ?
N1 N2 Mn1 123.99(14) . . ?
N3 N2 Mn1 123.42(14) . . ?
N3 N2 N1 112.40(17) . . ?
N2 N3 C5 105.20(18) . . ?
C11 C12 N4 122.9(2) . . ?
C5 C4 N1 107.7(2) . . ?
C7 C4 N1 121.2(2) . . ?
C7 C4 C5 131.1(2) . . ?
O1 C1 Mn1 174.8(2) . . ?
O2 C2 Mn1 177.3(2) . . ?
C8 C13 N5 114.8(2) . . ?
C14 C13 N5 120.7(2) . . ?
C14 C13 C8 124.5(2) . . ?
C23 C24 C25 120.9(2) . . ?
C29 C24 C25 118.1(2) . . ?
C29 C24 C23 120.9(2) . . ?
F2 C6 F1 106.30(19) . . ?
F3 C6 F1 105.9(2) . . ?
F3 C6 F2 106.39(19) . . ?
C5 C6 F1 112.0(2) . . ?
C5 C6 F2 113.0(2) . . ?
C5 C6 F3 112.7(2) . . ?
N6 C7 O4 123.3(2) . . ?
C4 C7 O4 122.4(2) . . ?
C4 C7 N6 114.2(2) . . ?
O3 C3 Mn1 177.3(2) . . ?
C10 C9 C8 120.6(2) . . ?
O6 C21 O5 125.2(2) . . ?
C20 C21 O5 124.4(2) . . ?
C20 C21 O6 110.4(2) . . ?
C13 C8 N4 114.7(2) . . ?
C9 C8 N4 121.5(2) . . ?
C9 C8 C13 123.7(2) . . ?
C19 C15 C16 121.6(2) . . ?
C14 C15 C16 116.6(2) . . ?
C14 C15 C19 121.9(2) . . ?
C21 C20 N6 107.5(2) . . ?
C23 C20 N6 111.9(2) . . ?
C23 C20 C21 111.07(19) . . ?
C10 C11 C12 120.3(2) . . ?
C16 C17 N5 123.6(2) . . ?
C17 C16 C15 119.8(2) . . ?
C26 C25 C24 120.7(3) . . ?
C15 C14 C13 121.4(2) . . ?
C26 C27 C28 119.8(3) . . ?
C29 C28 C27 120.2(3) . . ?
C20 C23 C24 112.72(19) . . ?
C18 C10 C9 121.5(2) . . ?
C11 C10 C9 116.8(2) . . ?
C11 C10 C18 121.7(2) . . ?
C28 C29 C24 121.1(3) . . ?
C27 C26 C25 120.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 951371'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_[Mn(triazolateCOOEt,CF3)(bpyCH3,CH3)(CO)3]
_audit_creation_date             2013-07-19
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_formula_moiety         'C21 H17 F3 Mn N5 O5'
_chemical_formula_sum            'C21 H17 F3 Mn N5 O5'
_chemical_formula_weight         531.33
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mn 0.34779 0.73263 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-z-1/2

_cell_length_a                   16.0897(7)
_cell_length_b                   14.5131(6)
_cell_length_c                   19.1832(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4479.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.47
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.9709
_exptl_absorpt_correction_T_min  0.7974
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0609 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.8213.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.5756
_exptl_crystal_density_meas      .
_exptl_crystal_description       prism
_exptl_crystal_F_000             2164.0703
_exptl_crystal_preparation       'soaked in perfluoro polyether oil'
_exptl_crystal_recrystallization_method 'by evaporation from DCM/Hexane'
_exptl_crystal_size_max          0.494
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.112
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59029
_diffrn_reflns_theta_full        27.1223
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         2.17
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                3800
_reflns_number_total             4957
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         0.4078
_refine_diff_density_min         -0.4170
_refine_diff_density_rms         0.0958
_refine_ls_d_res_high            0.7795
_refine_ls_d_res_low             9.3956
_refine_ls_goodness_of_fit_ref   1.0427
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4957
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.0427
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+3.0137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0783
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
H8a H 0.19826(13) 0.57344(16) -0.05748(10) 0.0297(6) Uiso 1.000000 R
H8b H 0.15710(13) 0.67350(16) -0.04724(10) 0.0297(6) Uiso 1.000000 R
H9a H 0.09404(13) 0.5086(5) 0.0144(7) 0.0364(7) Uiso 1.000000 GR
H9b H 0.0528(4) 0.6082(5) 0.0237(6) 0.0364(7) Uiso 1.000000 GR
H9c H 0.0524(4) 0.5591(9) -0.05100(13) 0.0364(7) Uiso 1.000000 GR
H11 H 0.62235(11) 0.71838(12) 0.35651(9) 0.0169(4) Uiso 1.000000 R
H13 H 0.47573(12) 0.94368(12) 0.36937(10) 0.0187(5) Uiso 1.000000 R
H14 H 0.36229(12) 0.85184(12) 0.34364(9) 0.0160(4) Uiso 1.000000 R
H16 H 0.62491(11) 0.57112(12) 0.33733(9) 0.0168(4) Uiso 1.000000 R
H18 H 0.48503(12) 0.34379(12) 0.30377(9) 0.0175(4) Uiso 1.000000 R
H19 H 0.36832(12) 0.43682(12) 0.30108(9) 0.0164(4) Uiso 1.000000 R
H20a H 0.6843(2) 0.85856(16) 0.3936(7) 0.0368(7) Uiso 1.000000 GR
H20b H 0.6484(6) 0.9416(7) 0.3477(3) 0.0368(7) Uiso 1.000000 GR
H20c H 0.6243(3) 0.9336(8) 0.4284(4) 0.0368(7) Uiso 1.000000 GR
H21a H 0.69433(12) 0.4270(2) 0.3242(7) 0.0298(6) Uiso 1.000000 GR
H21b H 0.6465(4) 0.3620(7) 0.3783(3) 0.0298(6) Uiso 1.000000 GR
H21c H 0.6440(4) 0.3391(6) 0.2967(5) 0.0298(6) Uiso 1.000000 GR
C1 C 0.30750(11) 0.63916(13) 0.41229(10) 0.0160(4) Uani 1.000000 .
C2 C 0.24593(12) 0.55851(13) 0.30827(9) 0.0153(4) Uani 1.000000 .
C3 C 0.24591(12) 0.73090(13) 0.30933(9) 0.0157(4) Uani 1.000000 .
C4 C 0.33262(11) 0.64706(12) 0.10375(9) 0.0133(4) Uani 1.000000 .
C5 C 0.41685(11) 0.65802(12) 0.11897(9) 0.0144(4) Uani 1.000000 .
C6 C 0.49049(12) 0.66622(14) 0.07235(10) 0.0206(4) Uani 1.000000 .
C7 C 0.29215(12) 0.63862(13) 0.03520(9) 0.0163(4) Uani 1.000000 .
C8 C 0.16606(13) 0.61271(16) -0.02506(10) 0.0248(5) Uani 1.000000 .
C9 C 0.08420(13) 0.56827(16) -0.00801(10) 0.0243(5) Uani 1.000000 .
C10 C 0.49909(11) 0.69497(12) 0.33964(9) 0.0119(4) Uani 1.000000 .
C11 C 0.56929(11) 0.74698(12) 0.35465(9) 0.0141(4) Uani 1.000000 .
C12 C 0.56174(12) 0.84097(12) 0.36693(9) 0.0155(4) Uani 1.000000 .
C13 C 0.48321(12) 0.87947(12) 0.36204(10) 0.0156(4) Uani 1.000000 .
C14 C 0.41572(12) 0.82425(12) 0.34646(9) 0.0133(4) Uani 1.000000 .
C15 C 0.50030(11) 0.59417(12) 0.32955(9) 0.0111(4) Uani 1.000000 .
C16 C 0.57260(11) 0.54189(12) 0.33113(9) 0.0140(4) Uani 1.000000 .
C17 C 0.56826(11) 0.44676(13) 0.32363(9) 0.0144(4) Uani 1.000000 .
C18 C 0.49037(12) 0.40823(12) 0.31124(9) 0.0145(4) Uani 1.000000 .
C19 C 0.42092(12) 0.46419(12) 0.30988(9) 0.0136(4) Uani 1.000000 .
C20 C 0.63617(12) 0.89872(14) 0.38581(12) 0.0245(5) Uani 1.000000 .
C21 C 0.64494(12) 0.38867(13) 0.33136(10) 0.0199(4) Uani 1.000000 .
N1 N 0.29126(9) 0.64241(10) 0.16472(7) 0.0126(3) Uani 1.000000 .
N2 N 0.34936(9) 0.65058(10) 0.21425(8) 0.0120(3) Uani 1.000000 .
N3 N 0.42623(9) 0.66007(10) 0.18826(8) 0.0140(3) Uani 1.000000 .
N4 N 0.42249(9) 0.73326(10) 0.33513(7) 0.0112(3) Uani 1.000000 .
N5 N 0.42455(9) 0.55589(10) 0.32049(7) 0.0113(3) Uani 1.000000 .
O1 O 0.29295(10) 0.63550(10) 0.47068(7) 0.0290(3) Uani 1.000000 .
O2 O 0.19326(9) 0.50541(10) 0.30494(7) 0.0256(3) Uani 1.000000 .
O3 O 0.19360(9) 0.78371(10) 0.30182(8) 0.0260(3) Uani 1.000000 .
O4 O 0.32878(9) 0.64381(12) -0.01925(7) 0.0330(4) Uani 1.000000 .
O5 O 0.21041(8) 0.62338(10) 0.04062(7) 0.0204(3) Uani 1.000000 .
F1 F 0.56035(8) 0.67933(11) 0.10863(7) 0.0402(4) Uani 1.000000 .
F2 F 0.48438(8) 0.73734(9) 0.02823(6) 0.0338(3) Uani 1.000000 .
F3 F 0.50235(8) 0.59127(9) 0.03320(6) 0.0297(3) Uani 1.000000 .
Mn1 Mn 0.325953(16) 0.644485(18) 0.318915(13) 0.01031(8) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C4 C5 1.395(3) .
C4 C7 1.473(2) .
C5 C6 1.489(3) .
C8 C9 1.503(3) .
C10 C11 1.389(2) .
C10 C15 1.476(2) .
C12 C11 1.390(3) .
C12 C20 1.506(3) .
C13 C12 1.385(3) .
C13 C14 1.382(3) .
C16 C15 1.389(2) .
C16 C17 1.390(3) .
C17 C21 1.502(2) .
C18 C17 1.393(3) .
C18 C19 1.382(3) .
N1 C4 1.347(2) .
N2 N1 1.338(2) .
N2 N3 1.340(2) .
N3 C5 1.338(2) .
N4 C10 1.355(2) .
N4 C14 1.343(2) .
N5 C15 1.351(2) .
N5 C19 1.348(2) .
O1 C1 1.146(2) .
O2 C2 1.147(2) .
O3 C3 1.147(2) .
O4 C7 1.202(2) .
O5 C7 1.338(2) .
O5 C8 1.456(2) .
F1 C6 1.336(2) .
F2 C6 1.338(2) .
F3 C6 1.336(2) .
Mn1 C1 1.8173(19) .
Mn1 C2 1.8046(19) .
Mn1 C3 1.807(2) .
Mn1 N2 2.0448(15) .
Mn1 N4 2.0418(15) .
Mn1 N5 2.0422(15) .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 Mn1 177.60(17) . .
O2 C2 Mn1 176.23(16) . .
O3 C3 Mn1 177.65(17) . .
C5 C4 C7 128.74(16) . .
C5 C4 N1 107.69(15) . .
C7 C4 N1 123.54(16) . .
C4 C5 N3 108.66(16) . .
C6 C5 C4 131.01(17) . .
C6 C5 N3 120.33(16) . .
C5 C6 F1 111.59(16) . .
C5 C6 F2 112.52(16) . .
C5 C6 F3 112.73(16) . .
F1 C6 F2 106.35(16) . .
F1 C6 F3 106.78(16) . .
F2 C6 F3 106.44(16) . .
C4 C7 O4 123.65(18) . .
C4 C7 O5 112.28(15) . .
O5 C7 O4 124.06(18) . .
C9 C8 O5 106.67(15) . .
C11 C10 C15 123.74(16) . .
C11 C10 N4 122.02(16) . .
C15 C10 N4 114.21(16) . .
C12 C11 C10 119.85(17) . .
C11 C12 C13 117.67(17) . .
C20 C12 C11 121.17(17) . .
C20 C12 C13 121.15(16) . .
C14 C13 C12 119.83(17) . .
C13 C14 N4 122.79(17) . .
C10 C15 N5 114.38(15) . .
C16 C15 C10 123.33(16) . .
C16 C15 N5 122.27(16) . .
C17 C16 C15 119.88(17) . .
C18 C17 C16 117.50(16) . .
C21 C17 C16 120.42(17) . .
C21 C17 C18 122.05(17) . .
C19 C18 C17 119.67(17) . .
C18 C19 N5 122.86(17) . .
C4 N1 N2 105.47(14) . .
N1 N2 Mn1 124.37(11) . .
N3 N2 N1 112.93(14) . .
N3 N2 Mn1 122.66(11) . .
C5 N3 N2 105.25(14) . .
C10 N4 Mn1 116.29(12) . .
C14 N4 C10 117.83(16) . .
C14 N4 Mn1 125.70(13) . .
C15 N5 Mn1 116.36(11) . .
C19 N5 C15 117.69(15) . .
C19 N5 Mn1 125.87(12) . .
C8 O5 C7 115.60(15) . .
C1 Mn1 N2 178.79(7) . .
C1 Mn1 N4 90.06(7) . .
C1 Mn1 N5 94.91(7) . .
C2 Mn1 C1 88.02(8) . .
C2 Mn1 C3 87.70(8) . .
C2 Mn1 N2 92.88(7) . .
C2 Mn1 N4 175.07(7) . .
C2 Mn1 N5 96.93(7) . .
C3 Mn1 C1 90.77(8) . .
C3 Mn1 N2 90.08(7) . .
C3 Mn1 N4 96.87(7) . .
C3 Mn1 N5 172.79(7) . .
N4 Mn1 N2 88.98(6) . .
N5 Mn1 N2 84.18(6) . .
N5 Mn1 N4 78.70(6) . .

_database_code_depnum_ccdc_archive 'CCDC 951372'
