data_2006238
_journal_name_full 'Acta Crystallographica'
_journal_year 1997
_journal_volume C53
_journal_page_first 725
_journal_page_last 726
_publ_section_title
;
Bis(propionato)[tetra(p-chlorophenyl)porphyrinato]tin(IV) Dichloromethane
Solvate
;
loop_
_publ_author_name
 'Belcher, Warwick J.'
 'Brothers, Penelope J.'
 'Rickard, Clifton E. F.'
_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
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
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'
_cell_length_a 25.310(10)
_cell_length_b 9.242(2)
_cell_length_c 23.006(2)
_cell_angle_alpha 90.000(10)
_cell_angle_beta 117.58(2)
_cell_angle_gamma 90.00(2)
_cell_volume 4770(2)
_cell_formula_units_Z 4
_cell_measurement_temperature 293(2)
_exptl_crystal_density_diffrn 1.532
_diffrn_ambient_temperature 293(2)
_refine_ls_R_factor_obs  .0482
_refine_ls_wR_factor_obs  .1127
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_disorder_group
_atom_site_type_symbol
 Sn1  .0000  .0000  .0000  .03444(15) Uani d S 1 . Sn
 Cl1  .27471(8)  -.7738(2)  .15003(9)  .0800(5) Uani d . 1 . Cl
 Cl2  -.18457(8)  -.3648(2)  -.43123(7)  .0810(6) Uani d . 1 . Cl
 N1  .0721(2)  -.0644(4)  .0871(2)  .0377(9) Uani d . 1 . N
 N2  .0080(2)  -.1897(4)  -.0448(2)  .0355(8) Uani d . 1 . N
 C1  .0935(2)  .0104(6)  .1450(2)  .0404(10) Uani d . 1 . C
 C2  .1409(3)  -.0730(6)  .1933(2)  .0546(15) Uani d . 1 . C
 H2  .1636(3)  -.0483(6)  .2372(2)  .066 Uiso calc R 1 . H
 C3  .1471(3)  -.1940(6)  .1642(2)  .057(2) Uani d . 1 . C
 H3  .1746(3)  -.2677(6)  .1846(2)  .068 Uiso calc R 1 . H
 C4  .1040(2)  -.1889(5)  .0965(2)  .0426(11) Uani d . 1 . C
 C5  .0955(2)  -.2943(5)  .0491(2)  .0381(10) Uani d . 1 . C
 C6  .0514(2)  -.2944(5)  -.0160(2)  .0379(10) Uani d . 1 . C
 C7  .0432(2)  -.3996(6)  -.0655(2)  .0440(11) Uani d . 1 . C
 H7  .0660(2)  -.4826(6)  -.0594(2)  .053 Uiso calc R 1 . H
 C8  -.0028(2)  -.3575(6)  -.1219(2)  .0453(12) Uani d . 1 . C
 H8  -.0175(2)  -.4059(6)  -.1618(2)  .054 Uiso calc R 1 . H
 C9  -.0254(2)  -.2246(5)  -.1098(2)  .0398(11) Uani d . 1 . C
 C10  -.0722(2)  -.1428(5)  -.1559(2)  .0406(11) Uani d . 1 . C
 C11  .1391(2)  -.4158(5)  .0707(2)  .0355(11) Uani d . 1 . C
 C12  .1990(2)  -.3883(6)  .0924(2)  .0444(12) Uani d . 1 . C
 H12  .2114(2)  -.2944(6)  .0907(2)  .053 Uiso calc R 1 . H
 C13  .2406(2)  -.4970(7)  .1166(2)  .0507(11) Uani d . 1 . C
 H13  .2809(2)  -.4770(7)  .1318(2)  .061 Uiso calc R 1 . H
 C14  .2217(2)  -.6367(6)  .1179(2)  .0466(12) Uani d . 1 . C
 C15  .1629(2)  -.6693(6)  .0943(3)  .0496(13) Uani d . 1 . C
 H15  .1507(2)  -.7644(6)  .0937(3)  .060 Uiso calc R 1 . H
 C16  .1215(2)  -.5581(6)  .0713(3)  .0449(12) Uani d . 1 . C
 H16  .0812(2)  -.5790(6)  .0560(3)  .054 Uiso calc R 1 . H
 C21  -.1010(2)  -.1992(5)  -.2245(2)  .0402(11) Uani d . 1 . C
 C22  -.1468(3)  -.2991(6)  -.2457(3)  .0529(14) Uani d . 1 . C
 H22  -.1606(3)  -.3319(6)  -.2169(3)  .064 Uiso calc R 1 . H
 C23  -.1722(3)  -.3505(6)  -.3093(3)  .0563(15) Uani d . 1 . C
 H23  -.2029(3)  -.4179(6)  -.3235(3)  .068 Uiso calc R 1 . H
 C24  -.1517(2)  -.3014(6)  -.3511(2)  .0501(13) Uani d . 1 . C
 C25  -.1071(3)  -.2010(7)  -.3324(3)  .0563(14) Uani d . 1 . C
 H25  -.0942(3)  -.1682(7)  -.3619(3)  .068 Uiso calc R 1 . H
 C26  -.0814(2)  -.1487(7)  -.2686(3)  .0529(14) Uani d . 1 . C
 H26  -.0511(2)  -.0802(7)  -.2551(3)  .063 Uiso calc R 1 . H
 O31  -.0627(2)  -.1085(4)  .0195(2)  .0532(9) Uani d . 1 . O
 O32  -.0343(2)  -.0583(6)  .1229(2)  .0858(15) Uani d . 1 . O
 C31  -.0698(3)  -.1106(7)  .0689(3)  .0581(15) Uani d . 1 . C
 C32  -.1283(3)  -.1687(10)  .0614(4)  .083(2) Uani d . 1 . C
 H32A  -.1269(3)  -.1753(10)  .1042(4)  .099 Uiso calc R 1 . H
 H32B  -.1348(3)  -.2652(10)  .0428(4)  .099 Uiso calc R 1 . H
 C33  -.1795(4)  -.0710(12)  .0174(4)  .108(3) Uani d . 1 . C
 H33A  -.2167(4)  -.116(3) .009(2) .130 Uiso calc R 1 . H
 H33B  -.1782(16)  -.056(5) -.0232(12)  .130 Uiso calc R 1 . H
 H33C  -.1760(15)  .020(3) .0387(13)  .130 Uiso calc R 1 . H
 Cl3  .9371(4)  .6581(9)  .2435(4)  .164(3) Uiso d P  .50 . Cl
 Cl3'  .9392(2)  .6026(6)  .2182(2)  .0934(13) Uiso d P  .50 . Cl
 C34 1.0000  .7373(15)  .2500  .100(4) Uiso d S 1 . C
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  .0342(2)  .0323(2)  .0278(2)  .0014(3)  .00676(15)  -.0036(2)
 Cl1  .0696(10)  .0541(9)  .0846(11)  .0271(8)  .0088(9)  .0030(8)
 Cl2  .0806(11)  .1031(14)  .0386(7)  -.0001(10)  .0101(7)  -.0282(8)
 N1  .038(2)  .036(2)  .029(2)  .002(2)  .007(2)  -.004(2)
 N2  .038(2)  .035(2)  .029(2)  .004(2)  .011(2)  -.005(2)
 C1  .040(2)  .042(2)  .029(2)  .000(3)  .007(2)  -.003(2)
 C2  .058(3)  .053(3)  .030(2)  .012(3)  .002(2)  -.008(2)
 C3  .057(3)  .051(3)  .039(3)  .018(3)  .003(2)  -.003(2)
 C4  .044(3)  .041(3)  .035(2)  .007(2)  .012(2)  .002(2)
 C5  .039(2)  .034(2)  .033(2)  .002(2)  .010(2)  .000(2)
 C6  .039(2)  .032(2)  .038(2)  .001(2)  .015(2)  -.002(2)
 C7  .047(3)  .037(2)  .042(3)  .004(2)  .015(2)  -.006(2)
 C8  .047(3)  .042(3)  .039(3)  .001(2)  .013(2)  -.012(2)
 C9  .037(2)  .038(2)  .038(2)  -.003(2)  .012(2)  -.007(2)
 C10  .039(2)  .043(3)  .032(2)  -.003(2)  .009(2)  -.006(2)
 C11  .040(3)  .035(3)  .028(2)  .005(2)  .013(2)  .000(2)
 C12  .039(3)  .035(2)  .051(3)  -.001(2)  .014(2)  -.001(2)
 C13  .034(2)  .054(3)  .052(3)  -.003(3)  .010(2)  -.004(3)
 C14  .048(3)  .039(3)  .041(3)  .014(2)  .011(2)  .001(2)
 C15  .052(3)  .033(3)  .056(3)  .004(2)  .019(3)  .004(2)
 C16  .040(3)  .039(2)  .052(3)  .000(2)  .019(2)  -.002(2)
 C21  .039(3)  .037(2)  .031(2)  .008(2)  .006(2)  -.005(2)
 C22  .063(4)  .049(3)  .040(3)  -.013(3)  .019(3)  -.006(2)
 C23  .063(4)  .045(3)  .043(3)  -.016(3)  .010(3)  -.014(2)
 C24  .054(3)  .052(3)  .029(2)  .010(3)  .007(2)  -.007(2)
 C25  .052(3)  .074(4)  .040(3)  -.001(3)  .019(3)  -.007(3)
 C26  .046(3)  .064(4)  .046(3)  -.012(3)  .018(2)  -.012(3)
 O31  .049(2)  .053(2)  .054(2)  -.012(2)  .021(2)  -.008(2)
 O32  .079(3)  .112(4)  .064(3)  -.017(3)  .031(3)  -.007(3)
 C31  .050(3)  .060(4)  .054(3)  -.004(3)  .016(3)  .005(3)
 C32  .066(4)  .115(6)  .073(5)  -.020(4)  .036(4)  -.007(4)
 C33  .065(5)  .156(9)  .094(6)  .010(5)  .028(4)  -.037(6)
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) ?