#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:08:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179678 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/00/7000027.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_7000027
loop_
_publ_author_name
'An\il Çetin'
'Christopher J. Ziegler'
_publ_section_title
;
 Structure and catalytic activity of a manganese(III)
 tetraphenylporpholactone
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              25
_journal_paper_doi               10.1039/b417321j
_journal_year                    2005
_chemical_formula_sum            'C44 H27 Cl4 Mn N4 O2'
_chemical_formula_weight         840.44
_chemical_name_common
;
5,10,15,20-tetraphenylporpholactonato Manganese(III) chloride
;
_chemical_name_systematic
;
5,10,15,20-tetraphenylporpholactonato Manganese(III) chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.581(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.031(9)
_cell_length_b                   21.864(16)
_cell_length_c                   14.551(11)
_cell_measurement_reflns_used    2279
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.44
_cell_measurement_theta_min      2.35
_cell_volume                     3736(5)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1081
_diffrn_reflns_av_sigmaI/netI    0.1306
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24320
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.9864
_exptl_absorpt_correction_T_min  0.5474
_exptl_absorpt_correction_type   'Empirical SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.320
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1019P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.2009
_reflns_number_gt                3650
_reflns_number_total             6568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b417321j.txt
_cod_data_source_block           MnTPPlCl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7000027
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C -0.0573(4) 0.2318(2) 0.0637(4) 0.0459(13) Uani 1 1 d . . .
C2 C -0.1297(5) 0.2624(3) 0.1152(4) 0.0515(14) Uani 1 1 d . . .
H2 H -0.1656 0.2998 0.0997 0.062 Uiso 1 1 calc R . .
C3 C -0.1366(4) 0.2278(3) 0.1895(4) 0.0496(14) Uani 1 1 d . . .
H3 H -0.1793 0.2363 0.2342 0.059 Uiso 1 1 calc R . .
C4 C -0.0653(4) 0.1744(2) 0.1875(3) 0.0409(12) Uani 1 1 d . . .
C5 C -0.0388(4) 0.1316(2) 0.2585(3) 0.0416(12) Uani 1 1 d . . .
C6 C 0.0318(4) 0.0811(2) 0.2513(3) 0.0415(12) Uani 1 1 d . . .
C7 C 0.1332(5) -0.0045(3) 0.2940(4) 0.0455(13) Uani 1 1 d . . .
C8 C 0.1326(4) 0.0106(2) 0.1997(3) 0.0377(11) Uani 1 1 d . . .
C9 C 0.1842(4) -0.0258(2) 0.1422(3) 0.0391(12) Uani 1 1 d . . .
C10 C 0.1813(4) -0.0109(2) 0.0488(3) 0.0360(11) Uani 1 1 d . . .
C11 C 0.2129(4) -0.0501(2) -0.0191(3) 0.0414(12) Uani 1 1 d . . .
H11 H 0.2368 -0.0905 -0.0092 0.050 Uiso 1 1 calc R . .
C12 C 0.2023(4) -0.0189(2) -0.0997(3) 0.0402(12) Uani 1 1 d . . .
H12 H 0.2176 -0.0338 -0.1556 0.048 Uiso 1 1 calc R . .
C13 C 0.1639(4) 0.0405(2) -0.0851(3) 0.0396(12) Uani 1 1 d . . .
C14 C 0.1538(4) 0.0887(2) -0.1511(3) 0.0395(11) Uani 1 1 d . . .
C15 C 0.1129(4) 0.1470(2) -0.1337(3) 0.0401(12) Uani 1 1 d . . .
C16 C 0.1123(3) 0.19874(14) -0.1917(2) 0.0513(14) Uani 1 1 d . . .
H16 H 0.1407 0.2007 -0.2462 0.062 Uiso 1 1 calc R . .
O1 O 0.0679(3) 0.04040(14) 0.3274(2) 0.064(2) Uani 0.837(14) 1 d PR . .
O2 O 0.1907(3) -0.03232(14) 0.3578(2) 0.073(5) Uani 0.451(16) 1 d PR . .
C17 C 0.0632(3) 0.24468(14) -0.1537(2) 0.0537(14) Uani 1 1 d R . .
H17 H 0.0513 0.2843 -0.1771 0.064 Uiso 1 1 d R . .
C18 C 0.0325(5) 0.2216(2) -0.0708(4) 0.0476(13) Uani 1 1 d . . .
C19 C -0.0264(5) 0.2555(2) -0.0157(4) 0.0464(13) Uani 1 1 d . . .
C20 C -0.0837(5) 0.1389(3) 0.3457(4) 0.0488(13) Uani 1 1 d . . .
C21 C -0.1510(5) 0.0939(3) 0.3740(4) 0.0617(17) Uani 1 1 d . . .
H21 H -0.1678 0.0585 0.3382 0.074 Uiso 1 1 calc R . .
C22 C -0.1934(6) 0.1009(3) 0.4548(5) 0.077(2) Uani 1 1 d . . .
H22 H -0.2370 0.0700 0.4733 0.092 Uiso 1 1 calc R . .
C23 C -0.1708(7) 0.1536(4) 0.5077(5) 0.081(2) Uani 1 1 d . . .
H23 H -0.2008 0.1589 0.5609 0.097 Uiso 1 1 calc R . .
C24 C -0.1049(7) 0.1976(3) 0.4818(4) 0.075(2) Uani 1 1 d . . .
H24 H -0.0890 0.2329 0.5180 0.090 Uiso 1 1 calc R . .
C25 C -0.0599(6) 0.1907(3) 0.4008(4) 0.0636(16) Uani 1 1 d . . .
H25 H -0.0140 0.2212 0.3843 0.076 Uiso 1 1 calc R . .
C26 C 0.2415(4) -0.0840(2) 0.1791(3) 0.0405(12) Uani 1 1 d . . .
C27 C 0.3553(5) -0.0934(3) 0.1800(4) 0.0548(15) Uani 1 1 d . . .
H27 H 0.3966 -0.0630 0.1575 0.066 Uiso 1 1 calc R . .
C28 C 0.4097(5) -0.1483(3) 0.2145(4) 0.0599(16) Uani 1 1 d . . .
H28 H 0.4866 -0.1541 0.2160 0.072 Uiso 1 1 calc R . .
C29 C 0.3473(5) -0.1931(3) 0.2462(4) 0.0565(15) Uani 1 1 d . . .
H29 H 0.3822 -0.2298 0.2684 0.068 Uiso 1 1 calc R . .
C30 C 0.2356(5) -0.1846(2) 0.2453(4) 0.0510(14) Uani 1 1 d . . .
H30 H 0.1944 -0.2155 0.2668 0.061 Uiso 1 1 calc R . .
C31 C 0.1827(4) -0.1306(2) 0.2129(3) 0.0433(12) Uani 1 1 d . . .
H31 H 0.1063 -0.1251 0.2137 0.052 Uiso 1 1 calc R . .
C32 C 0.1880(5) 0.0790(2) -0.2422(4) 0.0473(13) Uani 1 1 d . . .
C33 C 0.2982(5) 0.0630(3) -0.2444(4) 0.0512(14) Uani 1 1 d . . .
H33 H 0.3510 0.0567 -0.1882 0.061 Uiso 1 1 calc R . .
C34 C 0.3315(6) 0.0561(3) -0.3299(5) 0.0624(16) Uani 1 1 d . . .
H34 H 0.4057 0.0447 -0.3308 0.075 Uiso 1 1 calc R . .
C35 C 0.2538(6) 0.0662(3) -0.4125(4) 0.0591(16) Uani 1 1 d . . .
H35 H 0.2759 0.0628 -0.4697 0.071 Uiso 1 1 calc R . .
C36 C 0.1458(6) 0.0810(3) -0.4111(4) 0.0691(18) Uani 1 1 d . . .
H36 H 0.0940 0.0870 -0.4680 0.083 Uiso 1 1 calc R . .
C37 C 0.1091(5) 0.0877(3) -0.3278(4) 0.0529(14) Uani 1 1 d . . .
H37 H 0.0338 0.0978 -0.3285 0.063 Uiso 1 1 calc R . .
C38 C -0.0532(5) 0.3209(3) -0.0445(4) 0.0571(16) Uani 1 1 d . . .
C39 C -0.1377(8) 0.3369(3) -0.1174(5) 0.094(3) Uani 1 1 d . . .
H39 H -0.1873 0.3069 -0.1476 0.113 Uiso 1 1 calc R . .
C40 C -0.1528(9) 0.3970(4) -0.1489(5) 0.088(2) Uani 1 1 d . . .
H40 H -0.2131 0.4068 -0.1985 0.106 Uiso 1 1 calc R . .
C41 C -0.0847(7) 0.4385(4) -0.1102(6) 0.086(2) Uani 1 1 d . . .
H41 H -0.0933 0.4780 -0.1345 0.104 Uiso 1 1 calc R . .
C42 C 0.0036(7) 0.4265(4) -0.0314(8) 0.116(3) Uani 1 1 d . . .
H42 H 0.0511 0.4577 -0.0023 0.139 Uiso 1 1 calc R . .
C43 C 0.0181(6) 0.3671(3) 0.0019(6) 0.083(2) Uani 1 1 d . . .
H43 H 0.0747 0.3580 0.0546 0.100 Uiso 1 1 calc R . .
Cl1 Cl 0.25249(11) 0.17147(6) 0.13260(9) 0.0499(4) Uani 1 1 d . . .
Mn1 Mn 0.08460(6) 0.11753(3) 0.06453(5) 0.0373(2) Uani 1 1 d . . .
N1 N -0.0197(3) 0.17711(18) 0.1074(3) 0.0390(10) Uani 1 1 d . . .
N2 N 0.0723(3) 0.06377(18) 0.1746(3) 0.0381(9) Uani 1 1 d . . .
N3 N 0.1475(3) 0.04535(17) 0.0053(3) 0.0377(9) Uani 1 1 d . . .
N4 N 0.0637(4) 0.16143(18) -0.0581(3) 0.0410(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'
H H 0.0000 0.0000 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 C1 C19 125.9(5) . . ?
N1 C1 C2 109.7(4) . . ?
C19 C1 C2 124.3(5) . . ?
C3 C2 C1 108.1(5) . . ?
C2 C3 C4 107.3(4) . . ?
C5 C4 N1 125.9(4) . . ?
C5 C4 C3 124.8(4) . . ?
N1 C4 C3 109.0(4) . . ?
C4 C5 C6 121.4(4) . . ?
C4 C5 C20 119.9(5) . . ?
C6 C5 C20 118.8(5) . . ?
N2 C6 C5 127.3(5) . . ?
N2 C6 O1 111.3(4) . . ?
C5 C6 O1 121.5(4) . . ?
O2 C7 O1 111.1(4) . . ?
O2 C7 C8 138.9(5) . . ?
O1 C7 C8 106.7(4) . . ?
N2 C8 C9 126.9(4) . . ?
N2 C8 C7 110.2(4) . . ?
C9 C8 C7 122.8(4) . . ?
C10 C9 C8 122.2(4) . . ?
C10 C9 C26 117.6(4) . . ?
C8 C9 C26 120.2(4) . . ?
C9 C10 N3 126.1(4) . . ?
C9 C10 C11 125.7(4) . . ?
N3 C10 C11 108.1(4) . . ?
C12 C11 C10 108.2(4) . . ?
C11 C12 C13 108.0(4) . . ?
N3 C13 C12 109.6(4) . . ?
N3 C13 C14 125.7(4) . . ?
C12 C13 C14 124.5(4) . . ?
C15 C14 C13 122.3(4) . . ?
C15 C14 C32 117.8(4) . . ?
C13 C14 C32 120.0(5) . . ?
N4 C15 C14 124.9(4) . . ?
N4 C15 C16 110.0(4) . . ?
C14 C15 C16 125.1(4) . . ?
C17 C16 C15 107.4(2) . . ?
C7 O1 C6 105.5(3) . . ?
C16 C17 C18 107.6(2) . . ?
N4 C18 C19 126.3(5) . . ?
N4 C18 C17 109.8(4) . . ?
C19 C18 C17 123.8(4) . . ?
C1 C19 C18 122.8(5) . . ?
C1 C19 C38 120.4(5) . . ?
C18 C19 C38 116.8(5) . . ?
C25 C20 C21 117.9(5) . . ?
C25 C20 C5 120.8(5) . . ?
C21 C20 C5 121.2(5) . . ?
C22 C21 C20 121.1(6) . . ?
C23 C22 C21 120.0(7) . . ?
C24 C23 C22 119.7(6) . . ?
C23 C24 C25 120.9(6) . . ?
C20 C25 C24 120.3(6) . . ?
C27 C26 C31 117.8(5) . . ?
C27 C26 C9 120.7(5) . . ?
C31 C26 C9 121.5(5) . . ?
C26 C27 C28 120.9(5) . . ?
C29 C28 C27 118.9(5) . . ?
C30 C29 C28 120.8(5) . . ?
C29 C30 C31 120.3(5) . . ?
C30 C31 C26 121.3(5) . . ?
C33 C32 C37 118.8(5) . . ?
C33 C32 C14 120.8(5) . . ?
C37 C32 C14 120.4(5) . . ?
C32 C33 C34 120.8(6) . . ?
C35 C34 C33 119.4(6) . . ?
C36 C35 C34 120.2(5) . . ?
C35 C36 C37 122.2(6) . . ?
C36 C37 C32 118.6(6) . . ?
C39 C38 C43 118.0(6) . . ?
C39 C38 C19 123.1(6) . . ?
C43 C38 C19 118.7(5) . . ?
C38 C39 C40 121.9(8) . . ?
C41 C40 C39 120.2(8) . . ?
C40 C41 C42 121.9(8) . . ?
C43 C42 C41 118.4(9) . . ?
C42 C43 C38 119.5(7) . . ?
N4 Mn1 N1 90.02(16) . . ?
N4 Mn1 N2 166.98(17) . . ?
N1 Mn1 N2 88.40(16) . . ?
N4 Mn1 N3 88.87(16) . . ?
N1 Mn1 N3 163.61(16) . . ?
N2 Mn1 N3 89.01(16) . . ?
N4 Mn1 Cl1 93.70(13) . . ?
N1 Mn1 Cl1 94.67(13) . . ?
N2 Mn1 Cl1 99.31(12) . . ?
N3 Mn1 Cl1 101.73(13) . . ?
C1 N1 C4 105.8(4) . . ?
C1 N1 Mn1 125.7(3) . . ?
C4 N1 Mn1 128.4(3) . . ?
C6 N2 C8 106.2(4) . . ?
C6 N2 Mn1 126.0(3) . . ?
C8 N2 Mn1 125.2(3) . . ?
C13 N3 C10 106.0(4) . . ?
C13 N3 Mn1 127.7(3) . . ?
C10 N3 Mn1 126.2(3) . . ?
C18 N4 C15 105.3(4) . . ?
C18 N4 Mn1 124.1(3) . . ?
C15 N4 Mn1 127.2(3) . . ?
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
C1 N1 1.383(6) . ?
C1 C19 1.389(7) . ?
C1 C2 1.433(7) . ?
C2 C3 1.337(7) . ?
C3 C4 1.452(7) . ?
C4 C5 1.379(7) . ?
C4 N1 1.393(6) . ?
C5 C6 1.412(7) . ?
C5 C20 1.492(7) . ?
C6 N2 1.364(6) . ?
C6 O1 1.413(6) . ?
C7 O2 1.195(6) . ?
C7 O1 1.408(6) . ?
C7 C8 1.411(7) . ?
C8 N2 1.376(6) . ?
C8 C9 1.394(6) . ?
C9 C10 1.391(7) . ?
C9 C26 1.490(7) . ?
C10 N3 1.402(6) . ?
C10 C11 1.422(6) . ?
C11 C12 1.340(7) . ?
C12 C13 1.411(7) . ?
C13 N3 1.376(6) . ?
C13 C14 1.413(7) . ?
C14 C15 1.408(7) . ?
C14 C32 1.486(7) . ?
C15 N4 1.394(6) . ?
C15 C16 1.411(6) . ?
C16 C17 1.3441 . ?
C17 C18 1.429(6) . ?
C18 N4 1.370(6) . ?
C18 C19 1.393(7) . ?
C19 C38 1.505(8) . ?
C20 C25 1.382(8) . ?
C20 C21 1.392(8) . ?
C21 C22 1.388(8) . ?
C22 C23 1.380(10) . ?
C23 C24 1.350(10) . ?
C24 C25 1.409(8) . ?
C26 C27 1.383(7) . ?
C26 C31 1.390(7) . ?
C27 C28 1.406(8) . ?
C28 C29 1.374(8) . ?
C29 C30 1.354(8) . ?
C30 C31 1.376(7) . ?
C32 C33 1.378(8) . ?
C32 C37 1.406(8) . ?
C33 C34 1.395(7) . ?
C34 C35 1.370(9) . ?
C35 C36 1.343(9) . ?
C36 C37 1.385(8) . ?
C38 C39 1.346(9) . ?
C38 C43 1.400(9) . ?
C39 C40 1.390(10) . ?
C40 C41 1.270(11) . ?
C41 C42 1.408(12) . ?
C42 C43 1.382(10) . ?
Cl1 Mn1 2.362(2) . ?
Mn1 N4 1.993(4) . ?
Mn1 N1 2.001(4) . ?
Mn1 N2 2.018(4) . ?
Mn1 N3 2.022(4) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 0.500 309.6 113.9
2 0.500 1.000 0.000 309.5 114.4
