#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003182.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_2003182 _journal_name_full 'Acta Crystallographica' _journal_volume C51 _journal_year 1995 _journal_page_first 78 _journal_page_last 80 _publ_section_title ; 1-Phenylsulfonyl-2-[1-(phenylsulfonyl)-2-(3,4,5- trimethoxyphenyl)ethyl]indole ; loop_ _publ_author_name 'J. Seetharaman' 'S. S. Rajan' _chemical_formula_moiety 'C31 H29 N1 O7 S2' _chemical_formula_sum 'C31 H29 N1 O7 S2' _chemical_formula_weight 591.69 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,-y,-z' '-x,1/2+y,1/2-z' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_length_a 11.844(2) _cell_length_b 24.508(4) _cell_length_c 11.021(3) _cell_angle_alpha 90. _cell_angle_beta 114.32(1) _cell_angle_gamma 90. _cell_volume 2915.2(11) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.344 _exptl_crystal_density_meas ? _diffrn_radiation_type 'CuK\a' _diffrn_radiation_wavelength 1.5418 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 20 _cell_measurement_theta_max 30 _exptl_absorpt_coefficient_mu 2.02 _cell_measurement_temperature 293 _exptl_crystal_description 'rectangular' _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.21 _exptl_crystal_size_rad ? _exptl_crystal_colour 'pale yellow' loop_ _publ_author_name 'Dmitry Yu. Naumov' 'Alexander V. Virovets' 'Nina V. Podberezskaya' 'Elena V. Boldyreva' _chemical_formula_moiety 'C2 Ag2 O4' _chemical_formula_sum 'C2 Ag2 O4' _chemical_formula_structural 'Ag2 C2 O4' _chemical_formula_weight 303.76 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _symmetry_space_group_name_H-M 'P 21/c ' _cell_length_a 3.4603(5) _cell_length_b 6.1972(9) _cell_length_c 9.548(2) _cell_angle_alpha 90.00 _cell_angle_beta 103.47(1) _cell_angle_gamma 90.00 _cell_volume 199.12(6) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 5.066 _exptl_crystal_density_meas ? _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _cell_measurement_reflns_used 22 _cell_measurement_theta_min 13 _cell_measurement_theta_max 27 _exptl_absorpt_coefficient_mu 78.141 _cell_measurement_temperature 300(2) _exptl_crystal_description prism _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _exptl_crystal_colour colourless _diffrn_measurement_device 'Syntex P2~1~' _diffrn_measurement_method \q/2\q _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.01113 _exptl_absorpt_correction_T_max 0.12062 _diffrn_reflns_number 548 _reflns_number_total 274 _reflns_number_observed 234 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0464 _diffrn_reflns_theta_max 57.17 _diffrn_reflns_limit_h_min -3 _diffrn_reflns_limit_h_max 3 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_standards_number 3 _diffrn_standards_interval_count 47 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0259 _refine_ls_wR_factor_obs 0.0519 _refine_ls_wR_factor_all 0.0541 _refine_ls_goodness_of_fit_obs 1.188 _refine_ls_goodness_of_fit_all 1.129 _refine_ls_number_reflns 274 _refine_ls_number_parameters 38 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.0206P)^2^] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.000 _refine_diff_density_max 0.580 _refine_diff_density_min -0.647 _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1994)' _refine_ls_extinction_coef 0.0058(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0181 0.009 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0492 0.032 'Ag' 'Ag' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1306 4.2 ;Recentering \q/2\q Collection Program XTL (Syntex, 1973) ; loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ag1 1 0.1416(2) 0.49443(7) 0.15782(6) 0.0257(4) O1 1 0.507(2) 0.7859(8) 0.1183(6) 0.026(1) O2 1 0.175(2) 0.8228(7) -0.1097(6) 0.024(1) C1 1 0.403(2) 0.884(1) 0.0037(9) 0.018(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Ag1 Ag1 3_565 2.945(1) Ag1 O1 . 2.286(5) Ag1 O1 2_645 2.551(6) Ag1 O2 3_565 2.245(5) Ag1 O2 4_576 2.471(6) O1 C1 . 1.23(1) O2 C1 . 1.24(1) C1 C1 3_675 1.60(1) O1 Ag1 2_655 2.551(6) O2 Ag1 3_565 2.245(5) O2 Ag1 4_575 2.471(6) loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle O1 . Ag1 . O1 2_645 111.4(1) O1 . Ag1 . O2 4_576 82.8(2) O2 3_565 Ag1 . O1 . 157.0(2) O2 3_565 Ag1 . O1 2_645 81.0(2) O2 4_576 Ag1 . O1 2_645 64.3(2) O2 3_565 Ag1 . O2 4_576 120.3(1) O1 . Ag1 . Ag1 3_565 83.0(2) O1 2_645 Ag1 . Ag1 3_565 148.2(1) O2 3_565 Ag1 . Ag1 3_565 77.3(2) O2 4_576 Ag1 . Ag1 3_565 147.5(1) Ag1 . O1 . C1 . 118.6(6) C1 . O1 . Ag1 2_655 118.6(5) Ag1 . O1 2_645 C1 2_645 118.6(5) Ag1 . O2 3_565 C1 3_565 128.8(5) C1 . O2 . Ag1 4_575 122.1(4) Ag1 . O2 4_576 C1 4_576 122.1(4) Ag1 . O1 . Ag1 2_655 115.8(2) Ag1 3_565 O2 . Ag1 4_575 107.4(2) O1 . C1 . O2 . 128.4(7) O1 . C1 . C1 3_675 117(1) O2 . C1 . C1 3_675 115.1(9) 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 Ag1 0.0337(6) -0.0072(2) 0.0035(3) 0.0193(5) -0.0001(2) 0.0226(5) O1 0.028(4) -0.004(2) 0.000(3) 0.020(2) 0.010(2) 0.025(3) O2 0.021(4) -0.008(2) 0.001(3) 0.026(2) -0.002(2) 0.024(3) C1 0.019(5) 0.001(4) 0.013(4) 0.015(4) 0.004(3) 0.025(5)