#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006238.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_2006238
loop_
_publ_author_name
'Belcher, W. J.'
'Brothers, P. J.'
'Rickard, C. E. F.'
_publ_section_title
;
 Bis(propionato-<i>O</i>)[5,10,15,20-tetra(<i>p</i>-chlorophenyl)porphyrinato-\k^4^<i>N</i>]tin(IV)
 Dichloromethane Solvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              725
_journal_page_last               726
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '[Sn(C44 H24 Cl4 N4)(C3 H5 O2)2].CH2 Cl2'
_chemical_formula_sum            'C51 H36 Cl6 N4 O4 Sn'
_chemical_formula_weight         1100.3
_chemical_name_systematic
;
bis(propionato)[tetra(p-chlorophenyl)porphryinatotin(IV)
 Dichloromethane solvate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 117.58(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   25.310(10)
_cell_length_b                   9.242(2)
_cell_length_c                   23.006(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      9.5
_cell_volume                     4770(2)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local software'
_computing_molecular_graphics    'ORTEPII (Johnston, 1976)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            6009
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type
'Empirical \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       Prisms
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.688
_refine_ls_extinction_coef       0.00043(12)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.104
_refine_ls_hydrogen_treatment    'H atoms placed using a riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_restrained_S_obs      1.104
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_obs          0.0482
_refine_ls_shift/esd_max         -0.048
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0593P)^2^+12.4112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1375
_refine_ls_wR_factor_obs         0.1127
_reflns_number_observed          3294
_reflns_number_total             5099
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    na1286.cif
_[local]_cod_data_source_block   snporph
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4770.(2)
_cod_database_code               2006238
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sn1 0.0342(2) 0.0323(2) 0.0278(2) 0.0014(3) 0.00676(15) -0.0036(2)
Cl1 0.0696(10) 0.0541(9) 0.0846(11) 0.0271(8) 0.0088(9) 0.0030(8)
Cl2 0.0806(11) 0.1031(14) 0.0386(7) -0.0001(10) 0.0101(7) -0.0282(8)
N1 0.038(2) 0.036(2) 0.029(2) 0.002(2) 0.007(2) -0.004(2)
N2 0.038(2) 0.035(2) 0.029(2) 0.004(2) 0.011(2) -0.005(2)
C1 0.040(2) 0.042(2) 0.029(2) 0.000(3) 0.007(2) -0.003(2)
C2 0.058(3) 0.053(3) 0.030(2) 0.012(3) 0.002(2) -0.008(2)
C3 0.057(3) 0.051(3) 0.039(3) 0.018(3) 0.003(2) -0.003(2)
C4 0.044(3) 0.041(3) 0.035(2) 0.007(2) 0.012(2) 0.002(2)
C5 0.039(2) 0.034(2) 0.033(2) 0.002(2) 0.010(2) 0.000(2)
C6 0.039(2) 0.032(2) 0.038(2) 0.001(2) 0.015(2) -0.002(2)
C7 0.047(3) 0.037(2) 0.042(3) 0.004(2) 0.015(2) -0.006(2)
C8 0.047(3) 0.042(3) 0.039(3) 0.001(2) 0.013(2) -0.012(2)
C9 0.037(2) 0.038(2) 0.038(2) -0.003(2) 0.012(2) -0.007(2)
C10 0.039(2) 0.043(3) 0.032(2) -0.003(2) 0.009(2) -0.006(2)
C11 0.040(3) 0.035(3) 0.028(2) 0.005(2) 0.013(2) 0.000(2)
C12 0.039(3) 0.035(2) 0.051(3) -0.001(2) 0.014(2) -0.001(2)
C13 0.034(2) 0.054(3) 0.052(3) -0.003(3) 0.010(2) -0.004(3)
C14 0.048(3) 0.039(3) 0.041(3) 0.014(2) 0.011(2) 0.001(2)
C15 0.052(3) 0.033(3) 0.056(3) 0.004(2) 0.019(3) 0.004(2)
C16 0.040(3) 0.039(2) 0.052(3) 0.000(2) 0.019(2) -0.002(2)
C21 0.039(3) 0.037(2) 0.031(2) 0.008(2) 0.006(2) -0.005(2)
C22 0.063(4) 0.049(3) 0.040(3) -0.013(3) 0.019(3) -0.006(2)
C23 0.063(4) 0.045(3) 0.043(3) -0.016(3) 0.010(3) -0.014(2)
C24 0.054(3) 0.052(3) 0.029(2) 0.010(3) 0.007(2) -0.007(2)
C25 0.052(3) 0.074(4) 0.040(3) -0.001(3) 0.019(3) -0.007(3)
C26 0.046(3) 0.064(4) 0.046(3) -0.012(3) 0.018(2) -0.012(3)
O31 0.049(2) 0.053(2) 0.054(2) -0.012(2) 0.021(2) -0.008(2)
O32 0.079(3) 0.112(4) 0.064(3) -0.017(3) 0.031(3) -0.007(3)
C31 0.050(3) 0.060(4) 0.054(3) -0.004(3) 0.016(3) 0.005(3)
C32 0.066(4) 0.115(6) 0.073(5) -0.020(4) 0.036(4) -0.007(4)
C33 0.065(5) 0.156(9) 0.094(6) 0.010(5) 0.028(4) -0.037(6)
loop_
_atom_site_label
_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_occupancy
_atom_site_type_symbol
Sn1 0.0000 0.0000 0.0000 0.03444(15) Uani d S 1 Sn
Cl1 0.27471(8) -0.7738(2) 0.15003(9) 0.0800(5) Uani d . 1 Cl
Cl2 -0.18457(8) -0.3648(2) -0.43123(7) 0.0810(6) Uani d . 1 Cl
N1 0.0721(2) -0.0644(4) 0.0871(2) 0.0377(9) Uani d . 1 N
N2 0.0080(2) -0.1897(4) -0.0448(2) 0.0355(8) Uani d . 1 N
C1 0.0935(2) 0.0104(6) 0.1450(2) 0.0404(10) Uani d . 1 C
C2 0.1409(3) -0.0730(6) 0.1933(2) 0.0546(15) Uani d . 1 C
H2 0.1636(3) -0.0483(6) 0.2372(2) 0.066 Uiso calc R 1 H
C3 0.1471(3) -0.1940(6) 0.1642(2) 0.057(2) Uani d . 1 C
H3 0.1746(3) -0.2677(6) 0.1846(2) 0.068 Uiso calc R 1 H
C4 0.1040(2) -0.1889(5) 0.0965(2) 0.0426(11) Uani d . 1 C
C5 0.0955(2) -0.2943(5) 0.0491(2) 0.0381(10) Uani d . 1 C
C6 0.0514(2) -0.2944(5) -0.0160(2) 0.0379(10) Uani d . 1 C
C7 0.0432(2) -0.3996(6) -0.0655(2) 0.0440(11) Uani d . 1 C
H7 0.0660(2) -0.4826(6) -0.0594(2) 0.053 Uiso calc R 1 H
C8 -0.0028(2) -0.3575(6) -0.1219(2) 0.0453(12) Uani d . 1 C
H8 -0.0175(2) -0.4059(6) -0.1618(2) 0.054 Uiso calc R 1 H
C9 -0.0254(2) -0.2246(5) -0.1098(2) 0.0398(11) Uani d . 1 C
C10 -0.0722(2) -0.1428(5) -0.1559(2) 0.0406(11) Uani d . 1 C
C11 0.1391(2) -0.4158(5) 0.0707(2) 0.0355(11) Uani d . 1 C
C12 0.1990(2) -0.3883(6) 0.0924(2) 0.0444(12) Uani d . 1 C
H12 0.2114(2) -0.2944(6) 0.0907(2) 0.053 Uiso calc R 1 H
C13 0.2406(2) -0.4970(7) 0.1166(2) 0.0507(11) Uani d . 1 C
H13 0.2809(2) -0.4770(7) 0.1318(2) 0.061 Uiso calc R 1 H
C14 0.2217(2) -0.6367(6) 0.1179(2) 0.0466(12) Uani d . 1 C
C15 0.1629(2) -0.6693(6) 0.0943(3) 0.0496(13) Uani d . 1 C
H15 0.1507(2) -0.7644(6) 0.0937(3) 0.060 Uiso calc R 1 H
C16 0.1215(2) -0.5581(6) 0.0713(3) 0.0449(12) Uani d . 1 C
H16 0.0812(2) -0.5790(6) 0.0560(3) 0.054 Uiso calc R 1 H
C21 -0.1010(2) -0.1992(5) -0.2245(2) 0.0402(11) Uani d . 1 C
C22 -0.1468(3) -0.2991(6) -0.2457(3) 0.0529(14) Uani d . 1 C
H22 -0.1606(3) -0.3319(6) -0.2169(3) 0.064 Uiso calc R 1 H
C23 -0.1722(3) -0.3505(6) -0.3093(3) 0.0563(15) Uani d . 1 C
H23 -0.2029(3) -0.4179(6) -0.3235(3) 0.068 Uiso calc R 1 H
C24 -0.1517(2) -0.3014(6) -0.3511(2) 0.0501(13) Uani d . 1 C
C25 -0.1071(3) -0.2010(7) -0.3324(3) 0.0563(14) Uani d . 1 C
H25 -0.0942(3) -0.1682(7) -0.3619(3) 0.068 Uiso calc R 1 H
C26 -0.0814(2) -0.1487(7) -0.2686(3) 0.0529(14) Uani d . 1 C
H26 -0.0511(2) -0.0802(7) -0.2551(3) 0.063 Uiso calc R 1 H
O31 -0.0627(2) -0.1085(4) 0.0195(2) 0.0532(9) Uani d . 1 O
O32 -0.0343(2) -0.0583(6) 0.1229(2) 0.0858(15) Uani d . 1 O
C31 -0.0698(3) -0.1106(7) 0.0689(3) 0.0581(15) Uani d . 1 C
C32 -0.1283(3) -0.1687(10) 0.0614(4) 0.083(2) Uani d . 1 C
H32A -0.1269(3) -0.1753(10) 0.1042(4) 0.099 Uiso calc R 1 H
H32B -0.1348(3) -0.2652(10) 0.0428(4) 0.099 Uiso calc R 1 H
C33 -0.1795(4) -0.0710(12) 0.0174(4) 0.108(3) Uani d . 1 C
H33A -0.2167(4) -0.116(3) 0.009(2) 0.130 Uiso calc R 1 H
H33B -0.1782(16) -0.056(5) -0.0232(12) 0.130 Uiso calc R 1 H
H33C -0.1760(15) 0.020(3) 0.0387(13) 0.130 Uiso calc R 1 H
Cl3 0.9371(4) 0.6581(9) 0.2435(4) 0.164(3) Uiso d P 0.50 Cl
Cl3' 0.9392(2) 0.6026(6) 0.2182(2) 0.0934(13) Uiso d P 0.50 Cl
C34 1.0000 0.7373(15) 0.2500 0.100(4) Uiso d S 1 C
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'
Cl Cl 0.1484 0.1585 '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'
Sn Sn -0.6537 1.4246 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Sn1 N1 5 . 180.0 ?
N1 Sn1 N2 5 5 89.63(15) ?
N1 Sn1 N2 . 5 90.4(2) y
N1 Sn1 N2 5 . 90.37(15) ?
N1 Sn1 N2 . . 89.6(2) y
N2 Sn1 N2 5 . 180.0 ?
N1 Sn1 O31 5 5 94.0(2) ?
N1 Sn1 O31 . 5 86.0(2) ?
N2 Sn1 O31 5 5 87.7(2) ?
N2 Sn1 O31 . 5 92.3(2) ?
N1 Sn1 O31 5 . 86.0(2) y
N1 Sn1 O31 . . 94.0(2) y
N2 Sn1 O31 5 . 92.3(2) y
N2 Sn1 O31 . . 87.7(2) y
O31 Sn1 O31 5 . 180.0 ?
C4 N1 C1 . . 109.4(4) ?
C4 N1 Sn1 . . 125.9(3) ?
C1 N1 Sn1 . . 124.7(3) ?
C9 N2 C6 . . 108.0(4) ?
C9 N2 Sn1 . . 125.7(3) ?
C6 N2 Sn1 . . 126.0(3) ?
N1 C1 C10 . 5 126.9(4) ?
N1 C1 C2 . . 107.3(4) ?
C10 C1 C2 5 . 125.9(4) ?
C3 C2 C1 . . 108.1(4) ?
C2 C3 C4 . . 108.0(5) ?
N1 C4 C5 . . 126.6(4) ?
N1 C4 C3 . . 107.3(4) ?
C5 C4 C3 . . 126.1(5) ?
C6 C5 C4 . . 126.5(4) ?
C6 C5 C11 . . 117.3(4) ?
C4 C5 C11 . . 116.2(4) ?
N2 C6 C5 . . 125.3(4) ?
N2 C6 C7 . . 107.6(4) ?
C5 C6 C7 . . 127.0(4) ?
C8 C7 C6 . . 108.3(4) ?
C7 C8 C9 . . 107.9(4) ?
N2 C9 C10 . . 125.4(4) ?
N2 C9 C8 . . 108.2(4) ?
C10 C9 C8 . . 126.4(4) ?
C9 C10 C1 . 5 126.8(4) ?
C9 C10 C21 . . 116.3(4) ?
C1 C10 C21 5 . 116.8(4) ?
C12 C11 C16 . . 118.3(5) ?
C12 C11 C5 . . 120.1(4) ?
C16 C11 C5 . . 121.7(4) ?
C13 C12 C11 . . 121.3(5) ?
C12 C13 C14 . . 118.9(5) ?
C15 C14 C13 . . 121.6(5) ?
C15 C14 Cl1 . . 119.6(4) ?
C13 C14 Cl1 . . 118.9(4) ?
C14 C15 C16 . . 118.8(5) ?
C15 C16 C11 . . 121.0(5) ?
C22 C21 C26 . . 119.3(5) ?
C22 C21 C10 . . 121.7(5) ?
C26 C21 C10 . . 119.0(5) ?
C23 C22 C21 . . 120.3(5) ?
C24 C23 C22 . . 119.4(5) ?
C23 C24 C25 . . 122.0(5) ?
C23 C24 Cl2 . . 119.0(4) ?
C25 C24 Cl2 . . 118.9(5) ?
C24 C25 C26 . . 119.0(5) ?
C25 C26 C21 . . 120.0(5) ?
C31 O31 Sn1 . . 130.9(4) ?
O31 C31 O32 . . 124.7(6) ?
O31 C31 C32 . . 117.2(5) ?
O32 C31 C32 . . 117.9(6) ?
C31 C32 C33 . . 110.7(7) ?
Cl3 C34 Cl3 . 6_756 128.8(10) ?
Cl3 C34 Cl3' 6_756 . 108.7(7) ?
Cl3 C34 Cl3' . 6_756 108.7(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 N1 5 2.077(4) ?
Sn1 N1 . 2.077(4) y
Sn1 N2 5 2.091(4) ?
Sn1 N2 . 2.091(4) y
Sn1 O31 5 2.093(4) ?
Sn1 O31 . 2.093(4) y
Cl1 C14 . 1.741(5) ?
Cl2 C24 . 1.735(5) ?
N1 C4 . 1.365(6) y
N1 C1 . 1.371(6) y
N2 C9 . 1.373(6) y
N2 C6 . 1.382(6) y
C1 C10 5 1.406(7) ?
C1 C2 . 1.426(7) y
C2 C3 . 1.349(7) y
C3 C4 . 1.430(7) y
C4 C5 . 1.403(7) y
C5 C6 . 1.394(6) y
C5 C11 . 1.489(6) y
C6 C7 . 1.436(6) y
C7 C8 . 1.338(7) y
C8 C9 . 1.435(7) y
C9 C10 . 1.391(7) y
C10 C1 5 1.406(7) ?
C10 C21 . 1.494(6) y
C11 C12 . 1.383(7) ?
C11 C16 . 1.391(7) ?
C12 C13 . 1.373(7) ?
C13 C14 . 1.382(8) ?
C14 C15 . 1.362(8) ?
C15 C16 . 1.386(7) ?
C21 C22 . 1.382(7) ?
C21 C26 . 1.400(7) ?
C22 C23 . 1.382(7) ?
C23 C24 . 1.364(8) ?
C24 C25 . 1.368(8) ?
C25 C26 . 1.388(7) ?
O31 C31 . 1.230(7) ?
O32 C31 . 1.245(7) ?
C31 C32 . 1.509(9) ?
C32 C33 . 1.519(11) ?
Cl3 C34 . 1.695(10) ?
Cl3' C34 . 1.847(10) ?
C34 Cl3 6_756 1.695(10) ?
C34 Cl3' 6_756 1.847(10) ?