#------------------------------------------------------------------------------ #$Date: 2008-02-21 17:14:40 +0000 (Thu, 21 Feb 2008) $ #$Revision: 133 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000071.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_4000071 _journal_name_full 'Chemistry of Materials' _journal_year 2001 _chemical_name_common bis(guanidinium)(4,4'-biphenyldisulfonate).0.75(1,7-dime _chemical_formula_sum 'C23 H29 N6 O6 S2' _chemical_formula_weight 549.64 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P-1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.2313(8) _cell_length_b 7.1774(10) _cell_length_c 14.736(2) _cell_angle_alpha 78.793(2) _cell_angle_beta 89.763(2) _cell_angle_gamma 86.279(2) _cell_volume 645.12(15) _cell_formula_units_Z 1 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 2653 _cell_measurement_theta_min 2.8 _cell_measurement_theta_max 27.1 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.415 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 289 _exptl_absorpt_coefficient_mu 0.257 _exptl_absorpt_correction_type 'simulated psi-scans' _exptl_absorpt_correction_T_min 0.9041 _exptl_absorpt_correction_T_max 0.9723 _exptl_absorpt_process_details 'SADABS, G. Sheldrick' _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 5406 _diffrn_reflns_av_R_equivalents 0.0273 _diffrn_reflns_av_sigmaI/netI 0.0317 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.41 _diffrn_reflns_theta_max 25.00 _reflns_number_total 2264 _reflns_number_gt 1826 _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^)+(0.0742P)^2^+0.0034P] 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 2264 _refine_ls_number_parameters 163 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0497 _refine_ls_R_factor_gt 0.0410 _refine_ls_wR_factor_ref 0.1159 _refine_ls_wR_factor_gt 0.1121 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.068 _refine_ls_shift/su_max 0.000 _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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.33607(8) 0.78153(6) 0.85822(4) 0.0295(2) Uani 1 1 d . A . O1 O 0.4457(2) 0.90578(19) 0.90716(11) 0.0379(4) Uani 1 1 d . . . N1 N 0.1701(3) 1.2591(3) 0.90296(18) 0.0583(7) Uani 1 1 d . . . H1A H 0.2476 1.3581 0.9006 0.070 Uiso 1 1 calc R . . H1B H 0.2336 1.1462 0.9024 0.070 Uiso 1 1 calc R . . C1 C 0.3892(3) 0.8580(3) 0.73892(15) 0.0321(5) Uani 1 1 d . . . O2 O 0.1027(2) 0.79842(18) 0.86758(10) 0.0348(4) Uani 1 1 d . . . N2 N -0.1554(3) 1.1292(2) 0.90813(13) 0.0378(5) Uani 1 1 d . . . H2A H -0.0900 1.0178 0.9057 0.045 Uiso 1 1 calc R . . H2B H -0.2966 1.1410 0.9111 0.045 Uiso 1 1 calc R . . O3 O 0.4221(2) 0.58359(18) 0.88221(10) 0.0321(4) Uani 1 1 d . . . N3 N -0.1366(3) 1.4488(2) 0.90823(13) 0.0357(4) Uani 1 1 d . . . H3A H -0.0595 1.5480 0.9059 0.043 Uiso 1 1 calc R . . H3B H -0.2777 1.4622 0.9112 0.043 Uiso 1 1 calc R . . C4 C 0.4772(3) 0.9708(3) 0.55036(15) 0.0349(5) Uani 1 1 d . . . C7 C -0.0407(3) 1.2798(3) 0.90736(16) 0.0348(5) Uani 1 1 d . . . C2A C 0.5867(9) 0.9043(8) 0.7173(4) 0.0361(13) Uani 0.50 1 d P A 1 H2A1 H 0.6950 0.8999 0.7630 0.043 Uiso 0.50 1 calc PR A 1 C3A C 0.6266(9) 0.9599(8) 0.6238(4) 0.0357(13) Uani 0.50 1 d P A 1 H3A1 H 0.7683 0.9942 0.6071 0.043 Uiso 0.50 1 calc PR A 1 C5A C 0.2673(14) 0.9305(11) 0.5896(6) 0.053(2) Uani 0.50 1 d P A 1 H5A H 0.1495 0.9422 0.5477 0.064 Uiso 0.50 1 calc PR A 1 C6A C 0.2250(15) 0.8770(11) 0.6820(7) 0.047(2) Uani 0.50 1 d P A 1 H6A H 0.0834 0.8548 0.7037 0.056 Uiso 0.50 1 calc PR A 1 C2B C 0.5950(9) 0.8100(10) 0.6975(4) 0.0490(16) Uani 0.50 1 d P A 2 H2B1 H 0.7033 0.7369 0.7366 0.059 Uiso 0.50 1 calc PR A 2 C3B C 0.6394(9) 0.8655(9) 0.6047(4) 0.0454(15) Uani 0.50 1 d P A 2 H3B1 H 0.7742 0.8330 0.5796 0.054 Uiso 0.50 1 calc PR A 2 C5B C 0.2845(14) 1.0134(8) 0.5780(6) 0.0354(16) Uani 0.50 1 d P A 2 H5B H 0.1784 1.0803 0.5357 0.042 Uiso 0.50 1 calc PR A 2 C6B C 0.2395(15) 0.9579(9) 0.6710(7) 0.0349(17) Uani 0.50 1 d P A 2 H6B H 0.0987 0.9887 0.6910 0.042 Uiso 0.50 1 calc PR A 2 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 0.0235(3) 0.0202(3) 0.0434(3) -0.0022(2) -0.0015(2) -0.00186(19) O1 0.0289(8) 0.0318(8) 0.0559(10) -0.0144(7) -0.0024(7) -0.0057(6) N1 0.0235(10) 0.0227(10) 0.129(2) -0.0152(11) -0.0046(11) -0.0013(8) C1 0.0267(11) 0.0207(10) 0.0466(12) 0.0000(8) -0.0054(9) -0.0034(8) O2 0.0246(8) 0.0243(7) 0.0546(9) -0.0052(6) -0.0007(6) -0.0018(6) N2 0.0253(9) 0.0244(9) 0.0645(12) -0.0097(8) -0.0024(8) -0.0036(7) O3 0.0276(8) 0.0199(7) 0.0452(8) 0.0020(6) 0.0004(6) 0.0017(5) N3 0.0238(9) 0.0225(9) 0.0600(12) -0.0062(8) -0.0019(8) -0.0017(7) C4 0.0305(12) 0.0268(11) 0.0442(13) 0.0024(9) -0.0067(10) -0.0062(9) C7 0.0256(11) 0.0236(10) 0.0551(14) -0.0072(9) -0.0036(9) -0.0019(8) C2A 0.031(3) 0.049(4) 0.029(3) -0.004(2) -0.004(2) -0.013(3) C3A 0.024(3) 0.048(3) 0.036(3) -0.006(2) 0.002(2) -0.013(3) C5A 0.024(3) 0.086(6) 0.037(3) 0.019(5) -0.012(2) -0.007(4) C6A 0.024(3) 0.074(6) 0.035(3) 0.009(5) -0.002(2) -0.005(5) C2B 0.028(3) 0.074(5) 0.033(3) 0.010(3) -0.002(2) 0.019(3) C3B 0.031(3) 0.062(4) 0.035(3) 0.007(3) 0.005(2) 0.017(3) C5B 0.042(4) 0.032(3) 0.028(3) 0.002(3) -0.005(2) 0.004(3) C6B 0.034(4) 0.033(4) 0.035(4) -0.003(3) -0.005(3) 0.011(3)