#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/45/2004581.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2004581
loop_
_publ_author_name
'Cheng, B.'
'Scheidt, W. R.'
_publ_section_title
;
 (Ethanol)(2,3,7,8,12,13,17,18-octaethylporphinato)manganese(III)
 Perchlorate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              585
_journal_page_last               588
_journal_paper_doi               10.1107/S0108270195010705
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Mn  (C36 H44 N4)(C2 H6 O)] Cl O4'
_chemical_formula_moiety         'C38 H50 Cl Mn N4 O5'
_chemical_formula_sum            'C38 H50 Cl Mn N4 O5'
_chemical_formula_weight         733.23
_chemical_name_systematic
;
Ethanol-(2,3,7,8,12,13,17,18-Octaethylporphinato)manganese(III) Perchlorate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                64.067(9)
_cell_angle_beta                 87.820(6)
_cell_angle_gamma                67.207(6)
_cell_formula_units_Z            2
_cell_length_a                   12.8859(4)
_cell_length_b                   12.9276(10)
_cell_length_c                   13.5328(7)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      5.1
_cell_volume                     1845.4(3)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Messerschmitt & Pflugrath, 1987)'
_computing_data_reduction        MADNES
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius FAST area-detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18191
_diffrn_reflns_reduction_process 'MADNES (Messerschmitt & Pflugrath, 1987)'
_diffrn_reflns_theta_max         29.85
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   difabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.540
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_hydrogen_treatment    'Idealized with riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_restrained_S_obs      1.106
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_obs          0.0672
_refine_ls_shift/esd_max         0.033
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1017P)²+1.0542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1905
_refine_ls_wR_factor_obs         0.1767
_reflns_number_observed          7059
_reflns_number_total             8973
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1159.cif
_cod_data_source_block           bk1159a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=1/[\s^2^(Fo^2^)+(0.1017P)^2^+1.0542P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1017P)^2^+1.0542P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1845.4(2)
_cod_database_code               2004581
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Mn 1 .87902(3) .18852(3) .03474(3) .03443(13) Uani d . Mn
N(1) 1 .9964(2) .0345(2) .1569(2) .0379(4) Uani d . N
N(2) 1 .9946(2) .1920(2) -.0678(2) .0415(5) Uani d . N
N(3) 1 .7572(2) .3248(2) -.0950(2) .0375(4) Uani d . N
N(4) 1 .7590(2) .1653(2) .1289(2) .0370(4) Uani d . N
C(a1) 1 .9831(2) -.0272(2) .2662(2) .0388(5) Uani d . C
C(a2) 1 1.1096(2) -.0250(2) .1528(2) .0400(5) Uani d . C
C(a3) 1 1.1076(2) .1111(3) -.0431(2) .0412(6) Uani d . C
C(a4) 1 .9788(3) .2840(3) -0.1757(2) .0493(7) Uani d . C
C(a5) 1 .7736(2) .4020(3) -0.1979(2) .0420(6) Uani d . C
C(a6) 1 .6415(2) .3707(2) -.0970(2) .0384(5) Uani d . C
C(a7) 1 .6429(2) .2308(2) .0978(2) .0373(5) Uani d . C
C(a8) 1 .7757(2) .0873(2) .2423(2) .0373(5) Uani d . C
C(b1) 1 1.0912(2) -0.1264(2) .3313(2) .0414(6) Uani d . C
C(b2) 1 1.1690(2) -0.1251(2) .2608(2) .0423(6) Uani d . C
C(b3) 1 1.1641(2) .1519(3) -0.1376(2) .0463(6) Uani d . C
C(b4) 1 1.0845(3) .2581(3) -0.2192(3) .0543(7) Uani d . C
C(b5) 1 .6656(2) .4986(2) -0.2646(2) .0439(6) Uani d . C
C(b6) 1 .5840(2) .4771(2) -0.2036(2) .0419(6) Uani d . C
C(b7) 1 .5864(2) .1922(2) .1921(2) .0395(5) Uani d . C
C(b8) 1 .6686(2) .1058(3) .2818(2) .0402(5) Uani d . C
C(m1) 1 1.1606(2) .0083(3) .0592(2) .0439(6) Uani d . C
C(m2) 1 .8771(3) .3836(3) -0.2339(2) .0513(7) Uani d . C
C(m3) 1 .5883(2) .3245(2) -.0075(2) .0402(5) Uani d . C
C(m4) 1 .8807(2) -.0001(3) .3058(2) .0409(5) Uani d . C
C11 1 1.1106(3) -0.2108(3) .4543(2) .0549(7) Uani d . C
C21 1 1.2943(3) -0.2052(3) .2878(3) .0541(7) Uani d . C
C31 1 1.2887(3) .0886(3) -0.1397(3) .0540(7) Uani d . C
C41 1 1.0988(4) .3376(4) -0.3357(3) .0803(13) Uani d . C
C51 1 .6519(3) .6025(3) -0.3793(2) .0555(7) Uani d . C
C61 1 .4573(3) .5459(3) -0.2377(3) .0527(7) Uani d . C
C71 1 .4594(2) .2371(3) .1867(3) .0492(7) Uani d . C
C81 1 .6518(3) .0394(3) .4000(2) .0501(7) Uani d . C
C12 1 1.1515(5) -0.1662(5) .5228(4) .0944(15) Uani d . C
C22 1 1.3646(3) -0.1398(4) .2992(4) .0829(13) Uani d . C
C32 1 1.3584(4) .1410(5) -0.1095(6) .107(2) Uani d . C
C42 1 1.1120(6) .4474(6) -0.3494(5) .123(2) Uani d . C
C52 1 .6428(5) .5693(4) -0.4706(3) .0820(12) Uani d . C
C62 1 .4072(3) .4800(4) -0.2775(4) .0836(13) Uani d . C
C72 1 .4126(3) .1761(4) .1368(4) .0707(10) Uani d . C
C82 1 .6201(4) -.0688(4) .4234(3) .0761(11) Uani d . C
O(1) 1 .9061(2) .3127(2) .0858(2) .0613(6) Uani d . O
C(1a) .531(14) .8775(9) .4432(7) .0216(7) .074(3) Uani d P C
C(1b) .469(14) .8160(13) .4233(19) .0920(18) .140(7) Uani d P C
C(2) 1 .8391(9) .5257(7) .0711(9) .183(4) Uani d . C
Cl 1 1.13468(11) .23226(12) .30314(9) .0855(3) Uani d . Cl
O(2a) .668(8) 1.2501(6) .1351(7) .3331(4) .142(3) Uani d P O
O(3a) .668(8) 1.1361(9) .3459(7) .2349(7) .155(4) Uani d P O
O(4a) .668(8) 1.1138(6) .2383(10) .4067(6) .172(4) Uani d P O
O(5a) .668(8) 1.0575(14) .2005(13) .2771(11) .266(9) Uani d P O
O(2b) .332(8) 1.022(2) .313(3) .288(2) .216(11) Uiso d P O
O(3b) .332(8) 1.213(2) .276(3) .282(2) .180(8) Uiso d P O
O(4b) .332(8) 1.1165(8) .2325(14) .1921(9) .095(4) Uani d P O
O(5b) .332(8) 1.1199(17) .132(2) .3792(18) .168(7) Uiso d P O
H(m1) 1 1.2370 -0.0426 .0654 .053 Uiso calc R H
H(m2) 1 .8785 .4437 -0.3038 .062 Uiso calc R H
H(m3) 1 .5090 .3596 -0.0195 .048 Uiso calc R H
H(m4) 1 .8828 -0.0446 .3819 .049 Uiso calc R H
H(11a) 1 1.0399 -0.2173 .4758 .066 Uiso calc R H
H(11b) 1 1.1662 -0.2947 .4702 .066 Uiso calc R H
H(21a) 1 1.3176 -0.2301 .2296 .065 Uiso calc R H
H(21b) 1 1.3099 -0.2815 .3569 .065 Uiso calc R H
H(31a) 1 1.3161 -0.0007 -0.0885 .065 Uiso calc R H
H(31b) 1 1.2987 .0968 -0.2138 .065 Uiso calc R H
H(41a) 1 1.1651 .2860 -0.3553 .096 Uiso calc R H
H(41b) 1 1.0327 .3634 -0.3871 .096 Uiso calc R H
H(51a) 1 .5839 .6766 -0.3905 .067 Uiso calc R H
H(51b) 1 .7166 .6243 -0.3842 .067 Uiso calc R H
H(61a) 1 .4391 .6305 -0.2967 .063 Uiso calc R H
H(61b) 1 .4226 .5534 -0.1749 .063 Uiso calc R H
H(71a) 1 .4235 .3281 .1419 .059 Uiso calc R H
H(71b) 1 .4407 .2173 .2611 .059 Uiso calc R H
H(81a) 1 .5923 .1002 .4174 .060 Uiso calc R H
H(81b) 1 .7216 .0077 .4491 .060 Uiso calc R H
H(12a) 1 1.1512 -0.2166 .5999 .142 Uiso calc R H
H(12b) 1 1.1022 -0.0794 .5009 .142 Uiso calc R H
H(12c) 1 1.2277 -0.1738 .5118 .142 Uiso calc R H
H(22a) 1 1.4438 -0.1967 .3188 .124 Uiso calc R H
H(22b) 1 1.3418 -0.1144 .3563 .124 Uiso calc R H
H(22c) 1 1.3529 -0.0667 .2298 .124 Uiso calc R H
H(32a) 1 1.4374 .0934 -0.1080 .160 Uiso calc R H
H(32b) 1 1.3470 .1360 -0.0373 .160 Uiso calc R H
H(32c) 1 1.3361 .2276 -0.1634 .160 Uiso calc R H
H(42a) 1 1.1133 .4972 -0.4264 .185 Uiso calc R H
H(42b) 1 1.1822 .4226 -0.3057 .185 Uiso calc R H
H(42c) 1 1.0494 .4963 -0.3253 .185 Uiso calc R H
H(52a) 1 .6306 .6409 -0.5413 .123 Uiso calc R H
H(52b) 1 .5799 .5458 -0.4655 .123 Uiso calc R H
H(52c) 1 .7120 .4998 -0.4634 .123 Uiso calc R H
H(62a) 1 .3263 .5279 -0.2992 .125 Uiso calc R H
H(62b) 1 .4228 .3972 -0.2185 .125 Uiso calc R H
H(62c) 1 .4407 .4729 -0.3401 .125 Uiso calc R H
H(72a) 1 .3308 .2165 .1234 .106 Uiso calc R H
H(72b) 1 .4371 .0881 .1877 .106 Uiso calc R H
H(72c) 1 .4401 .1852 .0679 .106 Uiso calc R H
H(82a) 1 .6071 -0.1039 .4990 .114 Uiso calc R H
H(82b) 1 .6810 -0.1326 .4119 .114 Uiso calc R H
H(82c) 1 .5519 -0.0388 .3740 .114 Uiso calc R H
H(1a) .531(14) .8189 .4748 -0.0398 .089 Uiso calc PR H
H(1b) .531(14) .9442 .4516 -0.0104 .089 Uiso calc PR H
H(1c) .469(14) .7492 .4527 .0399 .168 Uiso calc PR H
H(1d) .469(14) .7954 .3938 .1659 .168 Uiso calc PR H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N(1) Mn N(2) 89.99(9) y
N(1) Mn N(3) 171.04(9) y
N(1) Mn N(4) 89.55(9) y
N(2) Mn N(3) 89.32(9) y
N(2) Mn N(4) 170.11(9) y
N(3) Mn N(4) 89.60(9) y
N(1) Mn O(1) 93.14(9) y
N(2) Mn O(1) 95.01(10) y
N(3) Mn O(1) 95.82(9) y
N(4) Mn O(1) 94.88(10) y
C(a1) N(1) Mn 126.8(2) y
C(a2) N(1) Mn 127.2(2) y
C(a3) N(2) Mn 127.4(2) y
C(a4) N(2) Mn 126.4(2) y
C(a5) N(3) Mn 126.4(2) y
C(a6) N(3) Mn 127.7(2) y
C(a7) N(4) Mn 127.5(2) y
C(a8) N(4) Mn 126.9(2) y
C(a1) N(1) C(a2) 105.7(2) y
C(a3) N(2) C(a4) 105.9(2) y
C(a5) N(3) C(a6) 105.5(2) y
C(a7) N(4) C(a8) 105.4(2) y
N(1) C(a1) C(b1) 109.9(2) y
N(1) C(a2) C(b2) 110.5(2) y
N(2) C(a3) C(b3) 110.2(2) y
N(2) C(a4) C(b4) 109.8(3) y
N(3) C(a5) C(b5) 110.2(2) y
N(3) C(a6) C(b6) 110.3(2) y
N(4) C(a7) C(b7) 110.3(2) y
N(4) C(a8) C(b8) 110.3(2) y
N(1) C(a1) C(m4) 124.8(2) y
N(1) C(a2) C(m1) 125.1(2) y
N(2) C(a3) C(m1) 124.7(2) y
N(2) C(a4) C(m2) 125.2(3) y
N(3) C(a5) C(m2) 124.7(2) y
N(3) C(a6) C(m3) 124.5(2) y
N(4) C(a7) C(m3) 125.1(2) y
N(4) C(a8) C(m4) 124.2(2) y
C(m4) C(a1) C(b1) 125.3(2) y
C(m1) C(a2) C(b2) 124.4(3) y
C(m1) C(a3) C(b3) 125.0(3) y
C(m2) C(a4) C(b4) 124.9(3) y
C(m2) C(a5) C(b5) 125.0(3) y
C(m3) C(a6) C(b6) 125.1(2) y
C(m3) C(a7) C(b7) 124.6(2) y
C(m4) C(a8) C(b8) 125.4(2) y
C(b2) C(b1) C(a1) 106.9(2) y
C(b1) C(b2) C(a2) 107.0(2) y
C(b4) C(b3) C(a3) 106.9(3) y
C(b3) C(b4) C(a4) 107.2(3) y
C(b6) C(b5) C(a5) 106.9(2) y
C(b5) C(b6) C(a6) 107.0(2) y
C(b8) C(b7) C(a7) 107.1(2) y
C(b7) C(b8) C(a8) 106.8(2) y
C(a1) C(b1) C11 125.1(3) y
C(a2) C(b2) C21 124.8(3) y
C(a3) C(b3) C31 125.1(3) y
C(a4) C(b4) C41 124.6(3) y
C(a5) C(b5) C51 124.5(3) y
C(a6) C(b6) C61 124.9(3) y
C(a7) C(b7) C71 124.6(2) y
C(a8) C(b8) C81 126.0(2) y
C(b1) C(b2) C21 128.1(3) y
C(b2) C(b1) C11 128.0(3) y
C(b3) C(b4) C41 128.2(3) y
C(b4) C(b3) C31 128.0(3) y
C(b5) C(b6) C61 128.1(3) y
C(b6) C(b5) C51 128.6(3) y
C(b7) C(b8) C81 127.1(3) y
C(b8) C(b7) C71 128.2(3) y
C(a2) C(m1) C(a3) 125.4(3) y
C(a4) C(m2) C(a5) 125.5(3) y
C(a6) C(m3) C(a7) 125.5(2) y
C(a8) C(m4) C(a1) 125.6(2) y
C(b1) C11 C12 113.7(3) y
C(b2) C21 C22 113.4(3) y
C(b3) C31 C32 113.5(3) y
C(b4) C41 C42 114.0(4) y
C(b5) C51 C52 113.9(3) y
C(b6) C61 C62 112.6(3) y
C(b7) C71 C72 111.6(3) y
C(b8) C81 C82 114.1(3) y
C(1a) O(1) Mn 127.8(3) y
C(1b) O(1) Mn 126.1(5) y
O(1) C(1a) C(2) 120.5(8) y
O(1) C(1b) C(2) 118.5(12) y
C(1a) O(1) C(1b) 49.7(8) ?
C(1a) C(2) C(1b) 51.7(8) ?
O(2a) Cl O(3a) 108.9(5) y
O(2a) Cl O(4a) 102.0(4) y
O(2a) Cl O(5a) 113.7(9) y
O(3a) Cl O(4a) 103.5(6) y
O(3a) Cl O(5a) 119.7(6) y
O(4a) Cl O(5a) 107.0(9) y
O(2b) Cl O(3b) 120.0(17) y
O(2b) Cl O(4b) 91.0(12) y
O(2b) Cl O(5b) 93.2(15) y
O(3b) Cl O(4b) 98.2(11) y
O(3b) Cl O(5b) 138.8(14) y
O(4b) Cl O(5b) 105.3(11) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mn O(1) 2.145(2) y
Mn N(1) 1.991(2) y
Mn N(2) 1.997(2) y
Mn N(3) 2.003(2) y
Mn N(4) 1.996(2) y
N(1) C(a1) 1.381(3) y
N(1) C(a2) 1.374(3) y
N(2) C(a3) 1.371(3) y
N(2) C(a4) 1.379(4) y
N(3) C(a5) 1.380(3) y
N(3) C(a6) 1.371(3) y
N(4) C(a7) 1.373(3) y
N(4) C(a8) 1.387(3) y
C(a1) C(b1) 1.443(3) y
C(a2) C(b2) 1.436(4) y
C(a3) C(b3) 1.442(4) y
C(a4) C(b4) 1.440(4) y
C(a5) C(b5) 1.440(4) y
C(a6) C(b6) 1.441(3) y
C(a7) C(b7) 1.436(4) y
C(a8) C(b8) 1.431(4) y
C(a1) C(m4) 1.379(4) y
C(a2) C(m1) 1.378(4) y
C(a3) C(m1) 1.381(4) y
C(a4) C(m2) 1.371(4) y
C(a5) C(m2) 1.371(4) y
C(a6) C(m3) 1.384(4) y
C(a7) C(m3) 1.379(4) y
C(a8) C(m4) 1.379(4) y
C(b1) C(b2) 1.358(4) y
C(b3) C(b4) 1.351(4) y
C(b5) C(b6) 1.350(4) y
C(b7) C(b8) 1.356(4) y
C(b1) C11 1.501(4) y
C(b2) C21 1.494(4) y
C(b3) C31 1.499(4) y
C(b4) C41 1.511(5) y
C(b5) C51 1.503(4) y
C(b6) C61 1.498(4) y
C(b7) C71 1.502(4) y
C(b8) C81 1.504(4) y
C11 C12 1.487(6) y
C21 C22 1.510(5) y
C31 C32 1.475(5) y
C41 C42 1.426(8) y
C51 C52 1.495(5) y
C61 C62 1.513(5) y
C71 C72 1.518(5) y
C81 C82 1.506(5) y
O(1) C(1a) 1.414(7) y
O(1) C(1b) 1.49(2) y
C(1a) C(2) 1.421(11) y
C(1b) C(2) 1.38(2) y
Cl O(2a) 1.452(6) y
Cl O(3a) 1.358(6) y
Cl O(4a) 1.447(7) y
Cl O(5a) 1.323(9) y
Cl O(2b) 1.38(3) y
Cl O(3b) 1.30(2) y
Cl O(4b) 1.528(9) y
Cl O(5b) 1.33(2) y
