#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/34/2003488.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_2003488 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 833 _journal_page_last 835 _publ_section_title ; Trichlorotin(II)-(meso-Tetraphenylporphyrinato)rhodium(III), a Porphyrin Derivative with a Rh-Sn Bond ; _chemical_formula_moiety 'C44 H28 Cl3 N4 Rh1 Sn1' _chemical_formula_sum 'C44 H28 Cl3 N4 Rh Sn' _[local]_cod_chemical_formula_sum_orig 'C44 H28 Cl3 N4 Rh1 Sn1' _chemical_formula_weight 940.7 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 12.719(2) _cell_length_b 12.906(2) _cell_length_c 16.930(3) _cell_angle_alpha 68.20(2) _cell_angle_beta 68.23(2) _cell_angle_gamma 64.08(2) _cell_volume 2247.5(7) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.390 _exptl_crystal_density_meas ? _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 50 _cell_measurement_theta_min 8 _cell_measurement_theta_max 13 _exptl_absorpt_coefficient_mu 1.13 _cell_measurement_temperature 294 _exptl_crystal_description 'parallelepiped' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_size_rad ? _exptl_crystal_colour 'violet' _diffrn_measurement_device 'Siemens R3m/V' _diffrn_measurement_method '\w/2\q' _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_correction_T_min 0.86 _exptl_absorpt_correction_T_max 1.00 _diffrn_reflns_number 8311 _reflns_number_total 7926 _reflns_number_observed 4754 _reflns_observed_criterion F>4\s(F) _diffrn_reflns_av_R_equivalents 0.027 _diffrn_reflns_theta_max 25 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number 2 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.057 _refine_ls_wR_factor_obs 0.080 _refine_ls_goodness_of_fit_obs 1.72 _refine_ls_number_reflns 4754 _refine_ls_number_parameters 479 _refine_ls_hydrogen_treatment 'noref' _refine_ls_weighting_scheme 'w = 1/[\s^2^(F) + 0.0016F^2^]' _refine_ls_shift/esd_max 0.02 _refine_diff_density_max 1.37 _refine_diff_density_min -1.08 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _atom_type_scat_source 'IntTabIV' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Sn .2054(1) .1974(1) .2390(1) .041(1) Cl(1) .1036(4) .3935(3) .1775(3) .110(2) Cl(2) .3199(4) .2204(5) .3064(3) .130(3) Cl(3) .3440(4) .1330(4) .1181(3) .127(3) Rh .0825(1) .0739(1) .3355(1) .049(1) N(1) -.0611(6) .2204(6) .3619(4) .038(3) N(2) .0260(6) .0855(6) .2345(4) .040(3) N(3) .2253(6) -.0719(6) .3097(4) .040(3) N(4) .1287(6) .0504(6) .4433(5) .041(3) C(1) -.0801(7) .2770(8) .4232(6) .041(4) C(2) -.1763(8) .3922(8) .4077(6) .050(5) C(3) -.2148(8) .3973(9) .3423(7) .052(5) C(4) -.1432(7) .2921(7) .3114(6) .041(4) C(5) -.1542(7) .2661(8) .2428(6) .044(4) C(6) -.0765(8) .1691(8) .2088(6) .045(4) C(7) -.0869(9) .1424(9) .1365(6) .055(5) C(8) .0079(9) .0477(9) .1199(6) .053(5) C(9) .0809(8) .0097(8) .1792(6) .045(5) C(10) .1901(7) -.0819(8) .1796(6) .044(4) C(11) .2591(7) -.1173(8) .2380(5) .040(4) C(12) .3779(8) -.2086(9) .2358(6) .052(5) C(13) .4143(8) -.2160(9) .3043(7) .053(5) C(14) .3188(7) -.1338(8) .3520(5) .041(4) C(15) .3180(8) -.1200(7) .4296(6) .042(4) C(16) .2248(7) -.0378(7) .4746(5) .038(4) C(17) .2212(8) -.0295(8) .5579(6) .049(5) C(18) .1224(8) .0677(8) .5766(6) .047(5) C(19) .0694(7) .1228(7) .5031(5) .038(4) C(20) -.0242(7) .2321(7) .4908(5) .038(4) C(21) -.2574(9) .3531(8) .2020(7) .052(5) C(22) -.3710(8) .3435(11) .2443(7) .067(6) C(23) -.4701(10) .4270(16) .2071(11) .095(9) C(24) -.4553(13) .5128(12) .1377(11) .082(8) C(25) -.3422(17) .5191(12) .0968(11) .105(11) C(26) -.2446(12) .4407(11) .1300(9) .079(8) C(27) .2368(8) -.1524(8) .1116(6) .046(4) C(28) .1850(10) -.2335(9) .1222(7) .059(6) C(29) .2304(11) -.2973(11) .0588(9) .076(7) C(30) .3223(11) -.2802(13) -.0114(9) .082(8) C(31) .3759(12) -.2001(13) -.0226(8) .085(8) C(32) .3316(10) -.1374(12) .0414(8) .075(7) C(33) .4256(8) -.1942(8) .4672(6) .044(4) C(34) .4595(8) -.3177(9) .4989(7) .054(5) C(35) .5581(9) -.3795(9) .5317(6) .056(5) C(36) .6258(9) -.3265(10) .5343(7) .065(6) C(37) .5923(10) -.2044(11) .5058(8) .071(7) C(38) .4942(9) -.1400(9) .4720(7) .061(6) C(39) -.0576(8) .3055(8) .5530(6) .044(4) C(40) .0301(11) .3373(10) .5592(7) .064(6) C(41) -.0056(17) .4076(11) .6181(10) .089(10) C(42) -.1104(15) .4368(11) .6693(9) .079(8) C(43) -.2003(15) .4048(11) .6654(8) .091(8) C(44) -.1708(9) .3393(8) .6052(6) .054(5) H(2A) -.2060 .4513 .4396 ? H(3A) -.2787 .4621 .3186 ? H(7A) -.1509 .1867 .1069 ? H(8A) .0252 .0093 .0754 ? H(12A) .4224 -.2545 .1929 ? H(13A) .4904 -.2673 .3179 ? H(17A) .2763 -.0826 .5941 ? H(18A) .0949 .0954 .6286 ? H(22A) -.3814 .2806 .2959 ? H(23A) -.5475 .4176 .2339 ? H(24A) -.5247 .5709 .1169 ? H(25A) -.3345 .5820 .0447 ? H(26A) -.1657 .4455 .1003 ? H(28A) .1185 -.2441 .1714 ? H(29A) .1966 -.3542 .0648 ? H(30A) .3527 -.3246 -.0546 ? H(31A) .4422 -.1907 -.0722 ? H(32A) .3667 -.0811 .0346 ? H(34A) .4129 -.3572 .4958 ? H(35A) .5785 -.4641 .5545 ? H(36A) .6959 -.3721 .5573 ? H(37A) .6392 -.1644 .5080 ? H(38A) .4721 -.0551 .4511 ? H(40A) .1109 .3144 .5230 ? H(41A) .0523 .4319 .6234 ? H(42A) -.1311 .4832 .7095 ? H(43A) -.2804 .4283 .7025 ? H(44A) -.2308 .3165 .6013 ? _cod_database_code 2003488