#------------------------------------------------------------------------------ #$Date: 2022-10-03 15:40:12 +0100 (Mon, 03 Oct 2022) $ #$Revision: 278324 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/31/2003198.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_2003198 loop_ _publ_author_name 'Trevor W. Hambley' 'Robert K. Knott' 'Timothy W. Jackson' 'Masaharu Kojima' 'Richard M. Lambrecht' _publ_section_title ; [3,10-Diethyl-5,8-diazadodecane-3,10-dithiolato-(3-)-N,N',S,S']oxorhenium(IV) Chloroform Solvate ; _journal_coeditor_code FG1012 _journal_issue 2 _journal_name_full 'Acta Crystallographica C' _journal_page_first 203 _journal_page_last 205 _journal_paper_doi 10.1107/S0108270194007651 _journal_volume 51 _journal_year 1995 _chemical_formula_moiety 'C14 H29 N2 O Re S2 , C H Cl3' _chemical_formula_sum 'C15 H30 Cl3 N2 O Re S2' _chemical_formula_weight 611.10 _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 90.92(9) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.058(7) _cell_length_b 18.962(7) _cell_length_c 17.05(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 273.2 _cell_measurement_theta_max 12.0 _cell_measurement_theta_min 9.0 _cell_volume 2281(2) _computing_structure_solution 'TEXSAN (Molecular Structure Corporation, 1993)' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7109 _exptl_absorpt_coefficient_mu 5.867 _exptl_crystal_colour purple _exptl_crystal_density_diffrn 1.779 _exptl_crystal_density_meas ? _exptl_crystal_description needles _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.15 _refine_diff_density_max 3.35 _refine_diff_density_min -3.79 _refine_ls_extinction_coef 0.04708 _refine_ls_extinction_method Zachariasen_type_2_Gaussian_isotropic _refine_ls_shift/esd_max 0.0110 _refine_ls_weighting_scheme sigma _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2003198 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x+1/2,-y+1/2,z+1/2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Re(1) 0.0186(3) 0.0000(3) -0.0018(2) 0.0420(3) 0.0004(3) 0.0257(3) Cl(1) 0.071(3) 0.023(3) 0.005(3) 0.102(4) -0.017(3) 0.080(4) Cl(2) 0.099(4) -0.003(3) 0.013(3) 0.107(4) 0.001(3) 0.063(3) Cl(3) 0.111(4) 0.020(3) 0.014(3) 0.071(3) 0.004(3) 0.095(4) S(1) 0.032(2) -0.003(2) 0.011(2) 0.052(2) 0.001(2) 0.040(2) S(2) 0.033(2) -0.001(2) 0.004(2) 0.051(2) 0.000(2) 0.031(2) O(1) 0.031(5) 0.021(4) 0.006(4) 0.064(6) 0.014(5) 0.031(6) N(1) 0.030(5) 0.005(5) -0.001(4) 0.046(6) 0.003(5) 0.019(6) N(2) 0.023(5) -0.008(5) 0.004(5) 0.051(7) -0.007(5) 0.028(6) C(1) 0.040(8) 0.008(6) 0.004(7) 0.042(8) 0.000(7) 0.032(8) C(2) 0.063(10) 0.001(7) -0.014(8) 0.040(8) 0.001(7) 0.039(9) C(3) 0.08(1) 0.01(1) 0.011(9) 0.10(1) -0.003(10) 0.032(10) C(4) 0.07(1) 0.018(8) -0.001(8) 0.056(10) 0.001(8) 0.036(9) C(5) 0.11(1) 0.019(10) -0.01(1) 0.05(1) 0.002(10) 0.07(1) C(6) 0.030(7) 0.009(6) 0.002(6) 0.052(9) 0.003(7) 0.036(8) C(7) 0.025(7) -0.005(6) 0.008(6) 0.053(9) 0.000(7) 0.041(9) C(8) 0.036(7) -0.001(6) 0.007(6) 0.051(9) -0.005(7) 0.020(7) C(9) 0.045(8) -0.001(7) 0.003(7) 0.049(9) -0.001(7) 0.031(8) C(10) 0.09(1) 0.006(10) 0.004(10) 0.06(1) -0.009(9) 0.05(1) C(11) 0.10(1) 0.001(10) -0.004(9) 0.06(1) -0.008(8) 0.023(8) C(12) 0.06(1) -0.01(1) 0.028(9) 0.13(2) 0.00(1) 0.04(1) C(13) 0.026(7) -0.008(7) -0.001(6) 0.07(1) -0.014(8) 0.032(8) C(14) 0.020(6) -0.002(6) -0.001(6) 0.062(10) -0.001(8) 0.047(9) C(15) 0.042(9) -0.004(8) 0.003(8) 0.08(1) -0.014(10) 0.06(1) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Re(1) 0.02523(6) 0.54556(3) 0.35493(3) 0.0288 Cl(1) 0.9208(6) 0.1569(3) 0.3060(3) 0.0840 Cl(2) 0.6621(7) 0.1754(3) 0.4324(3) 0.0896 Cl(3) 0.6935(7) 0.2822(3) 0.3151(3) 0.0921 S(1) 0.0110(5) 0.6643(2) 0.3646(2) 0.0414 S(2) 0.1736(4) 0.5603(2) 0.2384(2) 0.0383 O(1) 0.175(1) 0.5000(5) 0.4190(5) 0.0420 N(1) -0.228(1) 0.5500(5) 0.4250(5) 0.0315 N(2) -0.144(1) 0.4885(5) 0.2921(6) 0.0338 C(1) -0.179(2) 0.6775(7) 0.4383(8) 0.0381 C(2) -0.089(2) 0.6741(7) 0.5208(8) 0.0474 C(3) -0.224(2) 0.6858(9) 0.5869(9) 0.0701 C(4) -0.278(2) 0.7480(8) 0.4210(8) 0.0535 C(5) -0.158(3) 0.8137(8) 0.434(1) 0.0757 C(6) -0.322(2) 0.6180(7) 0.4232(8) 0.0394 C(7) -0.354(2) 0.4886(7) 0.4024(8) 0.0395 C(8) 0.088(2) 0.4802(7) 0.1871(7) 0.0357 C(9) 0.208(2) 0.4174(7) 0.2165(8) 0.0418 C(10) 0.152(2) 0.3467(9) 0.1831(9) 0.0690 C(11) 0.106(2) 0.4911(8) 0.0981(8) 0.0599 C(12) 0.310(2) 0.4983(10) 0.0682(9) 0.0755 C(13) -0.119(2) 0.4734(8) 0.2090(8) 0.0435 C(14) -0.340(2) 0.4760(7) 0.3162(8) 0.0429 C(15) 0.702(2) 0.1930(8) 0.3321(9) 0.0583 H(1) -0.0322 0.6286 0.5273 0.0517 H(2) 0.0119 0.7087 0.5247 0.0517 H(3) -0.1582 0.6834 0.6357 0.0765 H(4) -0.2773 0.7324 0.5813 0.0765 H(5) -0.3208 0.6523 0.5842 0.0765 H(6) -0.3182 0.7487 0.3670 0.0572 H(7) -0.3870 0.7531 0.4528 0.0572 H(8) -0.1167 0.8169 0.4877 0.0803 H(9) -0.0469 0.8122 0.4020 0.0803 H(10) -0.2262 0.8559 0.4211 0.0803 H(11) -0.3784 0.6257 0.3716 0.0425 H(12) -0.4213 0.6209 0.4604 0.0425 H(13) -0.3124 0.4465 0.4301 0.0424 H(14) -0.4818 0.4974 0.4167 0.0424 H(15) 0.3396 0.4254 0.2062 0.0486 H(16) 0.1966 0.4144 0.2732 0.0486 H(17) 0.0245 0.3356 0.1943 0.0743 H(18) 0.1680 0.3465 0.1274 0.0743 H(19) 0.2314 0.3092 0.2045 0.0743 H(20) 0.0534 0.4530 0.0699 0.0674 H(21) 0.0471 0.5339 0.0830 0.0674 H(22) 0.3830 0.4556 0.0787 0.0799 H(23) 0.3134 0.5051 0.0117 0.0799 H(24) 0.3768 0.5365 0.0920 0.0799 H(25) -0.1645 0.4255 0.1962 0.0536 H(26) -0.1949 0.5046 0.1763 0.0536 H(27) -0.4265 0.5072 0.2894 0.0513 H(28) -0.3795 0.4284 0.3042 0.0513 H(29) 0.6015 0.1696 0.3016 0.0678 H(30) -0.1907 0.5435 0.4766 0.0355