#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:34:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180227 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/13/7111313.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111313
loop_
_publ_author_name
'Harvey, John D.'
'Ziegler, Christopher J.'
_publ_section_title
;
 Manganese N-confused porphyrin reactivity: CH bond activation and meso
 carbon reductionElectronic supplementary information (ESI) available:
 absorption spectra for 3 and 4. See
 http://www.rsc.org/suppdata/cc/b3/b310522a/
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2890
_journal_paper_doi               10.1039/b310522a
_journal_year                    2003
_chemical_formula_sum            'C54 H38 Mn N6'
_chemical_formula_weight         825.84
_chemical_name_common
;(5,10,15,20-tetraphenyl-2-aza-21-carba-
porphyrinato)(bispyridine)manganese(iii)
;
_chemical_name_systematic
;
(5,10,15,20-tetraphenyl-2-aza-21-carba-porphyrinato)(bispyridine)manganese(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.230(8)
_cell_angle_beta                 103.598(8)
_cell_angle_gamma                114.516(7)
_cell_formula_units_Z            1
_cell_length_a                   9.561(5)
_cell_length_b                   10.936(5)
_cell_length_c                   11.715(6)
_cell_measurement_reflns_used    2486
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.35
_cell_volume                     1014.8(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7929
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green-black
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             429
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.752
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1260P)²+2.2347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2256
_reflns_number_gt                3137
_reflns_number_total             3970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b310522asup1.cif
_cod_data_source_block           MnNCTTP(py)2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111313
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
C1 C 0.0146(5) -0.0976(4) 0.7254(3) 0.0180(8) Uani 1 1 d .
C2 C 0.1272(5) -0.1075(4) 0.8235(3) 0.0210(8) Uani 1 1 d .
H2 H 0.0998 -0.1552 0.8785 0.025 Uiso 1 1 calc R
C3 C 0.2794(5) -0.0353(4) 0.8217(4) 0.0225(8) Uani 1 1 d .
H3 H 0.3762 -0.0239 0.8753 0.027 Uiso 1 1 calc R
C4 C 0.2649(5) 0.0210(4) 0.7222(3) 0.0174(8) Uani 1 1 d .
C5 C 0.3986(4) 0.0993(4) 0.6890(3) 0.0161(7) Uani 1 1 d .
C6 C 0.3762(5) 0.1354(4) 0.5803(3) 0.0167(7) Uani 1 1 d .
C7 C 0.5090(5) 0.2228(4) 0.5475(3) 0.0173(8) Uani 1 1 d .
H7 H 0.6210 0.2609 0.5914 0.021 Uiso 1 1 calc R
C8 C 0.4423(5) 0.2396(4) 0.4424(3) 0.0195(8) Uani 1 1 d .
H8 H 0.5002 0.2913 0.3997 0.023 Uiso 1 1 calc R
C9 C 0.2670(5) 0.1649(4) 0.4064(3) 0.0166(7) Uani 1 1 d .
C10 C 0.1562(5) 0.1646(4) 0.3044(3) 0.0166(7) Uani 1 1 d .
C11 C 0.5677(5) 0.1529(4) 0.7751(3) 0.0177(8) Uani 1 1 d .
C12 C 0.6227(5) 0.2446(4) 0.8975(4) 0.0228(8) Uani 1 1 d .
H12 H 0.5488 0.2637 0.9266 0.027 Uiso 1 1 calc R
C13 C 0.7855(5) 0.3080(5) 0.9765(4) 0.0291(9) Uani 1 1 d .
H13 H 0.8213 0.3723 1.0568 0.035 Uiso 1 1 calc R
C14 C 0.8949(5) 0.2755(5) 0.9361(4) 0.0278(9) Uani 1 1 d .
H14 H 1.0044 0.3181 0.9889 0.033 Uiso 1 1 calc R
C15 C 0.8408(5) 0.1800(5) 0.8174(4) 0.0250(9) Uani 1 1 d .
H15 H 0.9134 0.1555 0.7913 0.030 Uiso 1 1 calc R
C16 C 0.6795(5) 0.1198(4) 0.7364(4) 0.0209(8) Uani 1 1 d .
H16 H 0.6452 0.0570 0.6557 0.025 Uiso 1 1 calc R
C17 C 0.2233(5) 0.2441(4) 0.2243(3) 0.0178(8) Uani 1 1 d .
C18 C 0.2948(5) 0.3918(4) 0.2646(4) 0.0254(9) Uani 1 1 d .
H18 H 0.3059 0.4419 0.3440 0.031 Uiso 1 1 calc R
C19 C 0.3499(5) 0.4661(4) 0.1882(4) 0.0282(9) Uani 1 1 d .
H19 H 0.3978 0.5656 0.2165 0.034 Uiso 1 1 calc R
C20 C 0.3341(5) 0.3932(5) 0.0703(4) 0.0249(9) Uani 1 1 d .
H20 H 0.3694 0.4432 0.0184 0.030 Uiso 1 1 calc R
C21 C 0.2663(5) 0.2469(5) 0.0298(4) 0.0274(9) Uani 1 1 d .
H21 H 0.2575 0.1976 -0.0490 0.033 Uiso 1 1 calc R
C22 C 0.2105(5) 0.1720(4) 0.1063(4) 0.0252(9) Uani 1 1 d .
H22 H 0.1643 0.0727 0.0782 0.030 Uiso 1 1 calc R
C23 C 0.1931(7) 0.3438(6) 0.6748(5) 0.0438(12) Uani 1 1 d .
H23 H 0.2763 0.3217 0.7017 0.053 Uiso 1 1 calc R
C24 C 0.2324(7) 0.4849(6) 0.7160(5) 0.0510(14) Uani 1 1 d .
H24 H 0.3396 0.5559 0.7668 0.061 Uiso 1 1 calc R
C25 C 0.1076(8) 0.5201(6) 0.6801(5) 0.0510(15) Uani 1 1 d .
H25 H 0.1292 0.6146 0.7073 0.061 Uiso 1 1 calc R
C26 C -0.0476(7) 0.4106(6) 0.6034(5) 0.0419(12) Uani 1 1 d .
H26 H -0.1347 0.4287 0.5783 0.050 Uiso 1 1 calc R
C27 C -0.0709(6) 0.2742(6) 0.5648(4) 0.0369(11) Uani 1 1 d .
H27 H -0.1756 0.2016 0.5103 0.044 Uiso 1 1 calc R
Mn1 Mn 0.0000 0.0000 0.5000 0.0256(3) Uani 1 2 d S
N1 N 0.1019(4) -0.0194(3) 0.6634(3) 0.0186(7) Uani 1 1 d .
N2 N 0.2278(4) 0.0990(3) 0.4922(3) 0.0175(7) Uani 1 1 d .
N3 N 0.0451(5) 0.2364(4) 0.5993(3) 0.0339(9) 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'
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'
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
N1 C1 C10 127.0(3) . 2_556
N1 C1 C2 108.8(3) . .
C10 C1 C2 124.1(3) 2_556 .
C3 C2 C1 107.8(3) . .
C2 C3 C4 107.4(3) . .
N1 C4 C5 126.9(3) . .
N1 C4 C3 109.2(3) . .
C5 C4 C3 123.9(3) . .
C6 C5 C4 122.1(3) . .
C6 C5 C11 118.9(3) . .
C4 C5 C11 118.9(3) . .
N2 C6 C5 126.7(3) . .
N2 C6 C7 109.4(3) . .
C5 C6 C7 123.9(3) . .
C8 C7 C6 107.4(3) . .
C7 C8 C9 108.4(3) . .
N2 C9 C10 126.6(3) . .
N2 C9 C8 108.6(3) . .
C10 C9 C8 124.7(3) . .
C9 C10 C1 124.0(3) . 2_556
C9 C10 C17 118.4(3) . .
C1 C10 C17 117.6(3) 2_556 .
C12 C11 C16 118.1(4) . .
C12 C11 C5 119.8(3) . .
C16 C11 C5 122.1(3) . .
C13 C12 C11 121.1(4) . .
C14 C13 C12 120.0(4) . .
C15 C14 C13 119.7(4) . .
C14 C15 C16 120.7(4) . .
C15 C16 C11 120.4(4) . .
C18 C17 C22 118.6(3) . .
C18 C17 C10 120.3(3) . .
C22 C17 C10 121.1(3) . .
C19 C18 C17 120.7(4) . .
C20 C19 C18 120.2(4) . .
C21 C20 C19 119.7(4) . .
C20 C21 C22 120.1(4) . .
C21 C22 C17 120.6(4) . .
N3 C23 C24 124.8(5) . .
C23 C24 C25 118.6(5) . .
C26 C25 C24 117.9(5) . .
C25 C26 C27 118.3(5) . .
N3 C27 C26 125.3(5) . .
N2 Mn1 N2 180.0 2_556 .
N2 Mn1 N1 90.97(13) 2_556 .
N2 Mn1 N1 89.03(13) . .
N2 Mn1 N1 89.03(13) 2_556 2_556
N2 Mn1 N1 90.97(13) . 2_556
N1 Mn1 N1 180.0 . 2_556
N2 Mn1 N3 86.47(13) 2_556 2_556
N2 Mn1 N3 93.53(13) . 2_556
N1 Mn1 N3 85.73(13) . 2_556
N1 Mn1 N3 94.27(13) 2_556 2_556
N2 Mn1 N3 93.53(13) 2_556 .
N2 Mn1 N3 86.47(13) . .
N1 Mn1 N3 94.27(13) . .
N1 Mn1 N3 85.73(13) 2_556 .
N3 Mn1 N3 180.00(10) 2_556 .
C4 N1 C1 106.7(3) . .
C4 N1 Mn1 127.3(2) . .
C1 N1 Mn1 125.2(3) . .
C6 N2 C9 106.2(3) . .
C6 N2 Mn1 127.5(2) . .
C9 N2 Mn1 125.5(2) . .
C23 N3 C27 115.1(4) . .
C23 N3 Mn1 122.2(3) . .
C27 N3 Mn1 121.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.383(5) .
C1 C10 1.399(5) 2_556
C1 C2 1.434(5) .
C2 C3 1.345(6) .
C3 C4 1.435(5) .
C4 N1 1.376(5) .
C4 C5 1.408(5) .
C5 C6 1.406(5) .
C5 C11 1.474(5) .
C6 N2 1.380(5) .
C6 C7 1.433(5) .
C7 C8 1.334(5) .
C8 C9 1.429(5) .
C9 N2 1.389(5) .
C9 C10 1.397(5) .
C10 C1 1.399(5) 2_556
C10 C17 1.487(5) .
C11 C12 1.392(5) .
C11 C16 1.399(5) .
C12 C13 1.384(6) .
C13 C14 1.384(6) .
C14 C15 1.374(6) .
C15 C16 1.385(6) .
C17 C18 1.382(6) .
C17 C22 1.388(5) .
C18 C19 1.383(6) .
C19 C20 1.380(6) .
C20 C21 1.371(6) .
C21 C22 1.390(6) .
C23 N3 1.325(7) .
C23 C24 1.369(8) .
C24 C25 1.400(8) .
C25 C26 1.374(8) .
C26 C27 1.368(7) .
C27 N3 1.343(6) .
Mn1 N2 2.025(3) 2_556
Mn1 N2 2.025(3) .
Mn1 N1 2.031(3) .
Mn1 N1 2.031(3) 2_556
Mn1 N3 2.406(4) 2_556
Mn1 N3 2.406(4) .
