#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:18:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180132 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/30/7103060.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_7103060
loop_
_publ_author_name
'Niesel, Johanna'
'Pinto, Antonio'
'Peindy N'Dongo, Harmel W'
'Merz, Klaus'
'Ott, Ingo'
'Gust, Ronald'
'Schatzschneider, Ulrich'
_publ_section_title
;
 Photoinduced CO release, cellular uptake and cytotoxicity of a
 tris(pyrazolyl)methane (tpm) manganese tricarbonyl complex.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1798
_journal_page_last               1800
_journal_paper_doi               10.1039/b719075a
_journal_year                    2008
_chemical_formula_sum            'C13 H10 F6 Mn N6 O3 P'
_chemical_formula_weight         498.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.006(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.669(5)
_cell_length_b                   11.855(3)
_cell_length_c                   12.869(3)
_cell_measurement_temperature    213(2)
_cell_volume                     3592.3(13)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker axs CCD 1000'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9772
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.9140
_exptl_absorpt_correction_T_min  0.7708
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.0083(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0726P)²+3.1073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                2251
_reflns_number_total             3203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719075a.txt
_cod_data_source_block           071205t
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7103060
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.17593(2) 0.09090(6) 0.72119(5) 0.0360(3) Uani 1 1 d . . .
N1 N 0.12541(13) 0.2005(3) 0.7496(3) 0.0361(8) Uani 1 1 d . . .
O1 O 0.15600(15) -0.0768(3) 0.8654(3) 0.0594(9) Uani 1 1 d . . .
C1 C 0.16324(18) -0.0150(4) 0.8069(4) 0.0431(11) Uani 1 1 d . . .
P1 P 0.08371(5) 0.35835(11) 0.14409(10) 0.0467(4) Uani 1 1 d . . .
F1 F 0.12212(16) 0.4374(3) 0.2474(3) 0.0910(12) Uani 1 1 d . . .
C2 C 0.2176(2) -0.0036(5) 0.6829(4) 0.0515(12) Uani 1 1 d . . .
O2 O 0.24295(18) -0.0624(3) 0.6558(4) 0.0748(12) Uani 1 1 d . . .
N2 N 0.08628(13) 0.2620(3) 0.6590(3) 0.0342(8) Uani 1 1 d . . .
F2 F 0.13555(14) 0.3029(4) 0.1406(5) 0.135(2) Uani 1 1 d . . .
H1 H 0.0560(16) 0.308(3) 0.488(3) 0.027(10) Uiso 1 1 d . . .
O3 O 0.27603(14) 0.1588(3) 0.9385(3) 0.0705(11) Uani 1 1 d . . .
N3 N 0.18366(14) 0.2199(3) 0.6242(3) 0.0370(8) Uani 1 1 d . . .
C3 C 0.23808(18) 0.1347(4) 0.8542(4) 0.0460(11) Uani 1 1 d . . .
F3 F 0.02886(15) 0.4080(3) 0.1439(4) 0.0864(11) Uani 1 1 d . . .
N4 N 0.13697(14) 0.2800(3) 0.5518(3) 0.0377(8) Uani 1 1 d . . .
C4 C 0.12046(18) 0.2343(4) 0.8420(4) 0.0410(10) Uani 1 1 d . . .
H4A H 0.1422 0.2056 0.9184 0.049 Uiso 1 1 calc R . .
F4 F 0.04321(11) 0.2780(2) 0.0378(2) 0.0595(8) Uani 1 1 d . . .
C5 C 0.07977(19) 0.3163(4) 0.8132(4) 0.0497(12) Uani 1 1 d . . .
H5A H 0.0687 0.3530 0.8639 0.060 Uiso 1 1 calc R . .
N5 N 0.10447(14) 0.0529(3) 0.5707(3) 0.0365(8) Uani 1 1 d . . .
F5 F 0.07935(15) 0.4514(3) 0.0546(3) 0.0779(10) Uani 1 1 d . . .
N6 N 0.06938(14) 0.1366(3) 0.5045(3) 0.0370(8) Uani 1 1 d . . .
C6 C 0.05886(18) 0.3330(4) 0.6955(4) 0.0411(10) Uani 1 1 d . . .
H6A H 0.0305 0.3847 0.6486 0.049 Uiso 1 1 calc R . .
F6 F 0.08488(19) 0.2640(3) 0.2318(3) 0.1177(17) Uani 1 1 d . . .
C7 C 0.22548(19) 0.2666(4) 0.6121(4) 0.0444(11) Uani 1 1 d . . .
H7A H 0.2635 0.2428 0.6521 0.053 Uiso 1 1 calc R . .
C8 C 0.2062(2) 0.3551(4) 0.5329(4) 0.0479(12) Uani 1 1 d . . .
H8A H 0.2277 0.4013 0.5095 0.057 Uiso 1 1 calc R . .
C9 C 0.1498(2) 0.3612(4) 0.4963(4) 0.0417(11) Uani 1 1 d . . .
H9A H 0.1242 0.4130 0.4419 0.050 Uiso 1 1 calc R . .
C10 C 0.08152(18) -0.0402(4) 0.5126(4) 0.0413(10) Uani 1 1 d . . .
H10A H 0.0964 -0.1129 0.5377 0.050 Uiso 1 1 calc R . .
C11 C 0.03264(19) -0.0174(4) 0.4096(4) 0.0499(12) Uani 1 1 d . . .
H11A H 0.0089 -0.0698 0.3530 0.060 Uiso 1 1 calc R . .
C12 C 0.02582(17) 0.0960(4) 0.4068(4) 0.0422(11) Uani 1 1 d . . .
H12A H -0.0037 0.1380 0.3478 0.051 Uiso 1 1 calc R . .
C13 C 0.08330(17) 0.2509(4) 0.5449(3) 0.0359(10) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 Mn1 C1 92.9(2) . . ?
C2 Mn1 C3 91.6(2) . . ?
C1 Mn1 C3 88.5(2) . . ?
C2 Mn1 N1 175.13(17) . . ?
C1 Mn1 N1 90.28(17) . . ?
C3 Mn1 N1 92.11(18) . . ?
C2 Mn1 N5 91.40(18) . . ?
C1 Mn1 N5 93.85(17) . . ?
C3 Mn1 N5 176.09(18) . . ?
N1 Mn1 N5 84.74(14) . . ?
C2 Mn1 N3 92.62(19) . . ?
C1 Mn1 N3 174.20(17) . . ?
C3 Mn1 N3 93.01(18) . . ?
N1 Mn1 N3 84.06(14) . . ?
N5 Mn1 N3 84.38(14) . . ?
C4 N1 N2 104.5(3) . . ?
C4 N1 Mn1 135.6(3) . . ?
N2 N1 Mn1 119.9(3) . . ?
O1 C1 Mn1 176.1(4) . . ?
F2 P1 F1 92.4(2) . . ?
F2 P1 F5 92.1(3) . . ?
F1 P1 F5 89.78(19) . . ?
F2 P1 F3 176.5(2) . . ?
F1 P1 F3 90.8(2) . . ?
F5 P1 F3 89.3(2) . . ?
F2 P1 F6 90.1(3) . . ?
F1 P1 F6 91.83(19) . . ?
F5 P1 F6 177.2(2) . . ?
F3 P1 F6 88.4(2) . . ?
F2 P1 F4 88.6(2) . . ?
F1 P1 F4 179.0(2) . . ?
F5 P1 F4 90.17(17) . . ?
F3 P1 F4 88.13(18) . . ?
F6 P1 F4 88.17(18) . . ?
O2 C2 Mn1 178.2(5) . . ?
C6 N2 N1 111.3(3) . . ?
C6 N2 C13 129.7(4) . . ?
N1 N2 C13 118.7(3) . . ?
C7 N3 N4 104.6(3) . . ?
C7 N3 Mn1 136.0(3) . . ?
N4 N3 Mn1 119.3(2) . . ?
O3 C3 Mn1 177.5(5) . . ?
C9 N4 N3 111.3(3) . . ?
C9 N4 C13 129.7(4) . . ?
N3 N4 C13 118.9(3) . . ?
N1 C4 C5 111.9(4) . . ?
N1 C4 H4A 124.1 . . ?
C5 C4 H4A 124.1 . . ?
C6 C5 C4 105.2(4) . . ?
C6 C5 H5A 127.4 . . ?
C4 C5 H5A 127.4 . . ?
C10 N5 N6 104.9(3) . . ?
C10 N5 Mn1 135.1(3) . . ?
N6 N5 Mn1 120.0(3) . . ?
C12 N6 N5 111.5(4) . . ?
C12 N6 C13 129.9(4) . . ?
N5 N6 C13 118.5(3) . . ?
N2 C6 C5 107.1(4) . . ?
N2 C6 H6A 126.5 . . ?
C5 C6 H6A 126.5 . . ?
N3 C7 C8 111.3(4) . . ?
N3 C7 H7A 124.4 . . ?
C8 C7 H7A 124.4 . . ?
C9 C8 C7 105.4(4) . . ?
C9 C8 H8A 127.3 . . ?
C7 C8 H8A 127.3 . . ?
N4 C9 C8 107.3(4) . . ?
N4 C9 H9A 126.3 . . ?
C8 C9 H9A 126.3 . . ?
N5 C10 C11 111.0(4) . . ?
N5 C10 H10A 124.5 . . ?
C11 C10 H10A 124.5 . . ?
C12 C11 C10 106.0(4) . . ?
C12 C11 H11A 127.0 . . ?
C10 C11 H11A 127.0 . . ?
N6 C12 C11 106.5(4) . . ?
N6 C12 H12A 126.7 . . ?
C11 C12 H12A 126.7 . . ?
N4 C13 N6 109.3(3) . . ?
N4 C13 N2 109.9(3) . . ?
N6 C13 N2 109.7(3) . . ?
N4 C13 H1 104(2) . . ?
N6 C13 H1 113(2) . . ?
N2 C13 H1 111(2) . . ?
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 C2 1.803(6) . ?
Mn1 C1 1.804(5) . ?
Mn1 C3 1.812(5) . ?
Mn1 N1 2.025(4) . ?
Mn1 N5 2.029(3) . ?
Mn1 N3 2.045(3) . ?
N1 C4 1.319(5) . ?
N1 N2 1.355(4) . ?
O1 C1 1.131(5) . ?
P1 F2 1.551(4) . ?
P1 F1 1.554(3) . ?
P1 F5 1.559(3) . ?
P1 F3 1.575(3) . ?
P1 F6 1.579(4) . ?
P1 F4 1.599(3) . ?
C2 O2 1.133(6) . ?
N2 C6 1.337(5) . ?
N2 C13 1.438(5) . ?
O3 C3 1.119(5) . ?
N3 C7 1.318(5) . ?
N3 N4 1.356(5) . ?
N4 C9 1.333(5) . ?
N4 C13 1.435(5) . ?
C4 C5 1.372(7) . ?
C4 H4A 0.9400 . ?
C5 C6 1.361(6) . ?
C5 H5A 0.9400 . ?
N5 C10 1.313(5) . ?
N5 N6 1.355(5) . ?
N6 C12 1.338(5) . ?
N6 C13 1.437(5) . ?
C6 H6A 0.9400 . ?
C7 C8 1.382(7) . ?
C7 H7A 0.9400 . ?
C8 C9 1.351(6) . ?
C8 H8A 0.9400 . ?
C9 H9A 0.9400 . ?
C10 C11 1.381(6) . ?
C10 H10A 0.9400 . ?
C11 C12 1.355(7) . ?
C11 H11A 0.9400 . ?
C12 H12A 0.9400 . ?
C13 H1 1.01(4) . ?
