#------------------------------------------------------------------------------ #$Date: 2012-02-24 19:13:23 +0200 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/00/4000075.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_4000075 _journal_name_full 'Chemistry of Materials' _journal_year 2001 _chemical_name_common bis(guanidinium)(4,4'-biphenyldisulfonate).(2, _chemical_formula_sum 'C26 H32 N6 O6 S2' _chemical_formula_weight 588.70 _symmetry_cell_setting monoclinic _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M C2/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 31.569(2) _cell_length_b 7.3560(5) _cell_length_c 12.7025(9) _cell_angle_alpha 90.00 _cell_angle_beta 109.611(3) _cell_angle_gamma 90.00 _cell_volume 2778.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 3594 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.407 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1240 _exptl_absorpt_coefficient_mu 0.244 _exptl_absorpt_correction_type 'simulated psi-scans' _exptl_absorpt_correction_T_min 0.9282 _exptl_absorpt_correction_T_max 0.9736 _exptl_absorpt_process_details 'SADABS, G. Sheldrick (1999)' _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'SMART platform CCD, Bruker (or Siemens)' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10099 _diffrn_reflns_av_R_equivalents 0.0701 _diffrn_reflns_av_sigmaI/netI 0.0481 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.37 _diffrn_reflns_theta_max 25.00 _reflns_number_total 2450 _reflns_number_gt 1858 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0802P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2450 _refine_ls_number_parameters 182 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0659 _refine_ls_R_factor_gt 0.0453 _refine_ls_wR_factor_ref 0.1235 _refine_ls_wR_factor_gt 0.1161 _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_restrained_S_all 1.005 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.176257(18) 0.19042(8) 0.84237(5) 0.0220(2) Uani 1 1 d . . . O1 O 0.18401(5) 0.1962(2) 0.73537(13) 0.0249(4) Uani 1 1 d . . . N1 N 0.20573(6) 0.5475(3) 0.64178(16) 0.0255(5) Uani 1 1 d . . . H1A H 0.2041 0.4425 0.6734 0.031 Uiso 1 1 calc R . . H1B H 0.2075 0.5505 0.5741 0.031 Uiso 1 1 calc R . . C1 C 0.11765(7) 0.1536(3) 0.81128(19) 0.0210(5) Uani 1 1 d . . . O2 O 0.19907(5) 0.0384(2) 0.91255(13) 0.0271(4) Uani 1 1 d . . . N2 N 0.20731(6) 0.8602(3) 0.64769(16) 0.0278(5) Uani 1 1 d . . . H2A H 0.2068 0.9622 0.6834 0.033 Uiso 1 1 calc R . . H2B H 0.2090 0.8634 0.5800 0.033 Uiso 1 1 calc R . . C2 C 0.09837(8) 0.1966(3) 0.8917(2) 0.0257(6) Uani 1 1 d . . . H2 H 0.1166 0.2402 0.9629 0.031 Uiso 1 1 calc R . . O3 O 0.18646(5) 0.3630(2) 0.90249(13) 0.0280(4) Uani 1 1 d . . . N3 N 0.20290(7) 0.6979(3) 0.79777(17) 0.0322(5) Uani 1 1 d . . . H3A H 0.2013 0.5933 0.8298 0.039 Uiso 1 1 calc R . . H3B H 0.2028 0.8004 0.8334 0.039 Uiso 1 1 calc R . . C3 C 0.05246(7) 0.1755(3) 0.8681(2) 0.0250(6) Uani 1 1 d . . . H3 H 0.0395 0.2052 0.9234 0.030 Uiso 1 1 calc R . . C4 C 0.02506(7) 0.1115(3) 0.76413(19) 0.0225(5) Uani 1 1 d . . . C5 C 0.04503(7) 0.0631(3) 0.6853(2) 0.0256(5) Uani 1 1 d . . . H5 H 0.0269 0.0165 0.6149 0.031 Uiso 1 1 calc R . . C6 C 0.09128(7) 0.0824(3) 0.7086(2) 0.0244(5) Uani 1 1 d . . . H6 H 0.1046 0.0473 0.6549 0.029 Uiso 1 1 calc R . . C7 C 0.20550(7) 0.7012(3) 0.6961(2) 0.0227(5) Uani 1 1 d . . . C8 C 0.07378(8) 0.3809(3) 0.4848(2) 0.0258(6) Uani 1 1 d . . . C9 C 0.08440(8) 0.4823(3) 0.5852(2) 0.0277(6) Uani 1 1 d . . . H9 H 0.1150 0.4935 0.6315 0.033 Uiso 1 1 calc R . . C10 C 0.05191(8) 0.5641(3) 0.6170(2) 0.0264(6) Uani 1 1 d . . . H10 H 0.0602 0.6307 0.6850 0.032 Uiso 1 1 calc R . . C11 C 0.00576(7) 0.5512(3) 0.55015(19) 0.0241(5) Uani 1 1 d . . . C12 C 0.02928(8) 0.3640(3) 0.4199(2) 0.0269(6) Uani 1 1 d . . . H12 H 0.0216 0.2939 0.3533 0.032 Uiso 1 1 calc R . . C13 C 0.11064(8) 0.2959(3) 0.4498(2) 0.0325(6) Uani 1 1 d . . . H13A H 0.0974 0.2096 0.3889 0.049 Uiso 1 1 calc R . . H13B H 0.1318 0.2318 0.5136 0.049 Uiso 1 1 calc R . . H13C H 0.1266 0.3912 0.4244 0.049 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0148(3) 0.0262(4) 0.0241(4) -0.0004(3) 0.0052(2) -0.0003(2) O1 0.0178(8) 0.0294(10) 0.0278(9) -0.0004(8) 0.0078(7) -0.0013(7) N1 0.0245(11) 0.0266(11) 0.0266(11) -0.0020(9) 0.0101(9) -0.0023(8) C1 0.0144(11) 0.0221(12) 0.0247(13) 0.0010(10) 0.0041(10) -0.0003(9) O2 0.0196(8) 0.0328(10) 0.0271(9) 0.0027(8) 0.0053(7) 0.0047(7) N2 0.0311(11) 0.0280(12) 0.0246(12) -0.0007(9) 0.0097(9) -0.0016(9) C2 0.0200(12) 0.0300(14) 0.0243(13) -0.0041(11) 0.0037(10) 0.0002(10) O3 0.0217(8) 0.0304(10) 0.0316(10) -0.0044(8) 0.0086(7) -0.0048(7) N3 0.0442(13) 0.0257(12) 0.0297(12) 0.0001(10) 0.0164(10) 0.0012(10) C3 0.0190(12) 0.0301(14) 0.0275(14) -0.0037(11) 0.0099(10) 0.0014(10) C4 0.0182(12) 0.0208(12) 0.0276(14) 0.0005(11) 0.0063(10) -0.0004(9) C5 0.0192(12) 0.0290(13) 0.0268(13) -0.0035(11) 0.0052(10) -0.0042(10) C6 0.0209(12) 0.0271(13) 0.0267(14) -0.0004(11) 0.0101(11) 0.0015(10) C7 0.0123(11) 0.0298(14) 0.0244(13) 0.0002(11) 0.0039(10) 0.0006(9) C8 0.0236(12) 0.0234(13) 0.0290(14) 0.0043(11) 0.0071(11) 0.0002(10) C9 0.0188(12) 0.0300(14) 0.0304(14) 0.0019(12) 0.0030(11) -0.0029(10) C10 0.0246(13) 0.0297(14) 0.0222(13) -0.0014(11) 0.0040(10) -0.0043(10) C11 0.0206(12) 0.0274(13) 0.0232(13) 0.0022(10) 0.0058(10) -0.0031(10) C12 0.0240(13) 0.0287(13) 0.0269(14) -0.0024(11) 0.0070(11) -0.0055(10) C13 0.0233(13) 0.0370(16) 0.0372(15) -0.0023(13) 0.0102(12) -0.0009(11) _cod_database_code 4000075