#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003617.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_2003617 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1260 _journal_page_last 1263 _publ_section_title ; Two Transition-Metal Antimony Ethoxides: M~2~Sb~4~(OEt)~16~; M = Ni or Mn ; _chemical_formula_sum 'C32 H80 Mn2 O16 Sb4' _chemical_formula_weight 1317.84 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 9.143(4) _cell_length_b 12.318(4) _cell_length_c 12.798(4) _cell_angle_alpha 63.65(2) _cell_angle_beta 79.90(2) _cell_angle_gamma 86.86(2) _cell_volume 1271.1(8) _cell_formula_units_Z 1 _exptl_crystal_density_diffrn 1.722(2) _exptl_crystal_density_meas ? _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 16 _cell_measurement_theta_min 10.0 _cell_measurement_theta_max 15.0 _exptl_absorpt_coefficient_mu 2.627 _cell_measurement_temperature 178(1) _exptl_crystal_description 'prismatic' _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.5 _exptl_crystal_size_rad ? _exptl_crystal_colour 'transparent' _chemical_compound_source ? _diffrn_measurement_device 'Stoe four-circle' _diffrn_measurement_method '\w-2\q' _exptl_absorpt_correction_type 'integration' _exptl_absorpt_correction_T_min 0.353 _exptl_absorpt_correction_T_max 0.557 _diffrn_reflns_number 4770 _reflns_number_total 4463 _reflns_number_observed 3935 _reflns_observed_criterion |F~o~|>3\s(|F~o~|) _diffrn_reflns_av_R_equivalents 0.014 _diffrn_reflns_theta_max 50.0 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 240 _diffrn_standards_decay_% 4.1 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.039 _refine_ls_wR_factor_obs 0.054 _refine_ls_goodness_of_fit_obs ? _refine_ls_number_reflns 3935 _refine_ls_number_parameters 368 _refine_ls_hydrogen_treatment 'refxyz' _refine_ls_weighting_scheme '1/[\s^2^(F~o~)+(0.0002|F^2^|)]' _refine_ls_shift/esd_max 0.25 _refine_diff_density_max 1.8 _refine_diff_density_min -1.7 _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 Sb(1) .17895(5) .20246(4) -.21597(4) .0239(2) Sb(2) -.06175(5) .28507(4) .19934(4) .0288(2) Mn(1) -.03136(10) .09262(8) .06834(8) .0224(4) O(1) -.0392(5) .0959(4) -.1063(4) .023(2) O(2) .1765(5) .1857(4) -.0533(4) .030(2) O(3) -.2191(5) -.0288(4) .1775(4) .029(2) O(4) -.1195(5) .2569(4) .0527(4) .029(2) O(5) .0061(5) .1174(4) .2225(4) .028(2) O(6) .3977(5) .2393(4) -.2472(4) .031(2) O(7) -.0433(6) .2410(4) .3701(4) .042(2) O(8) -.2739(5) .2542(5) .2533(5) .045(2) C(1a) -.1631(7) .1523(6) -.1648(6) .031(3) C(1b) -.3078(8) .0914(7) -.0976(7) .038(3) C(2a) .2843(8) .2441(7) -.0247(6) .036(3) C(2b) .2698(10) .3808(8) -.0809(8) .052(4) C(3a) -.3585(8) .0082(7) .2256(6) .033(3) C(3b) -.3737(9) -.0341(8) .3594(7) .046(4) C(4a) -.1535(8) .3664(6) -.0428(6) .033(3) C(4b) -.3175(10) .3758(8) -.0447(8) .053(4) C(5a) .0298(8) .0229(7) .3358(6) .034(3) C(5b) .1901(9) .0172(8) .3497(7) .046(4) C(6a) .4600(15) .3257(14) -.3575(9) .100(7) C(6b) .5930(15) .3845(14) -.3691(12) .095(7) C(7a) .0741(10) .2969(8) .3864(8) .058(4) C(7b) .0191(15) .3870(12) .4341(12) .115(7) C(8a) -.3580(8) .2778(7) .3456(7) .041(3) C(8b) -.5115(9) .3076(9) .3212(8) .057(4) H(1a1) -0.154(8) 0.244(5) -0.1852(6) 0.040(6) H(1a2) -0.156(9) 0.151(6) -0.232(6) 0.040(6) H(1b1) -0.386(8) 0.138(6) -0.148(6) 0.045(5) H(1b2) -0.326(9) 0.108(6) -0.029(6) 0.045(5) H(1b3) -0.321(9) 0.005(5) -0.080(6) 0.045(5) H(2a1) 0.282(8) 0.212(7) 0.053(5) 0.040(6) H(2a2) 0.393(7) 0.218(6) -0.064(6) 0.040(6) H(2b1) 0.333(7) 0.412(7) -0.051(6) 0.045(5) H(2b2) 0.157(7) 0.402(7) -0.050(6) 0.045(5) H(2b3) 0.271(8) 0.410(7) -0.159(5) 0.045(5) H(3a1) -0.341(8) 0.097(5) 0.175(6) 0.040(6) H(3a2) -0.431(8) -0.016(6) 0.197(7) 0.040(6) H(3b1) -0.467(7) -0.018(6) 0.401(7) 0.045(5) H(3b2) -0.287(7) -0.016(6) 0.400(7) 0.045(5) H(3b3) -0.371(8) -0.127(5) 0.414(6) 0.045(5) H(4a1) -0.128(8) 0.436(6) -0.028(6) 0.040(6) H(4a2) -0.091(8) 0.365(7) -0.111(6) 0.040(6) H(4b1) -0.306(9) 0.461(5) -0.110(6) 0.045(5) H(4b2) -0.376(9) 0.384(7) 0.019(6) 0.045(5) H(4b3) -0.355(9) 0.318(6) -0.066(6) 0.045(5) H(5a1) -0.032(8) 0.039(6) 0.399(6) 0.040(6) H(5a2) 0.003(8) -0.054(6) 0.346(7) 0.040(6) H(5b1) 0.195(9) -0.057(6) 0.426(5) 0.045(5) H(5b2) 0.221(9) 0.093(5) 0.355(6) 0.045(5) H(5b3) 0.260(8) 0.007(6) 0.289(6) 0.045(5) H(6a1) 0.480(8) 0.284(6) -0.411(6) 0.040(6) H(6a2) 0.385(9) 0.389(7) -0.386(7) 0.040(6) H(6b1) 0.624(8) 0.444(6) -0.454(5) 0.045(5) H(6b2) 0.672(9) 0.323(6) -0.343(7) 0.045(5) H(6b3) 0.576(9) 0.428(7) -0.319(6) 0.045(5) H(7a1) 0.153(8) 0.245(6) 0.437(6) 0.040(6) H(7a2) 0.152(8) 0.337(6) 0.293(5) 0.040(6) H(7b1) 0.083(8) 0.442(6) 0.449(6) 0.045(5) H(7b2) -0.054(8) 0.349(7) 0.505(6) 0.045(5) H(7b3) -0.030(8) 0.453(6) 0.364(6) 0.045(5) H(8a1) -0.345(8) 0.211(6) 0.421(6) 0.040(6) H(8a2) -0.311(8) 0.346(6) 0.347(6) 0.040(6) H(8b1) -0.576(8) 0.320(6) 0.383(6) 0.045(5) H(8b2) -0.544(9) 0.242(6) 0.317(7) 0.045(5) H(8b3) -0.526(9) 0.379(6) 0.245(5) 0.045(5) _cod_database_code 2003617