#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000070.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_4000070
_journal_name_full 'Chemistry of Materials'
_journal_year    2001
_chemical_name_common             bis(guanidinium)(4,4'-biphenyldisulfonate).3/4
_chemical_formula_sum  'C23 H29 N6 O6 S2'
_chemical_formula_weight          549.65
_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        colorless
_exptl_crystal_colour             plate
_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              310
_exptl_absorpt_coefficient_mu     0.263
_exptl_absorpt_correction_type    'simulated psi-scans'
_exptl_absorpt_correction_T_min   0.9022
_exptl_absorpt_correction_T_max   0.9717
_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             5406
_diffrn_reflns_av_R_equivalents   0.0277
_diffrn_reflns_av_sigmaI/netI     0.0316
_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                 1832
_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^)+(0.1120P)^2^+0.2003P] 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      193
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0723
_refine_ls_R_factor_gt            0.0584
_refine_ls_wR_factor_ref          0.1762
_refine_ls_wR_factor_gt           0.1679
_refine_ls_goodness_of_fit_ref    1.126
_refine_ls_restrained_S_all       1.126
_refine_ls_shift/su_max           0.002
_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 0.33610(11) 0.78151(9) 0.85822(5) 0.0293(3) Uani 1 1 d . A .
O1 O 0.4453(3) 0.9055(3) 0.90728(16) 0.0377(6) Uani 1 1 d . . .
N1 N 0.1699(4) 1.2600(4) 0.9032(3) 0.0588(10) Uani 1 1 d . . .
H1A H 0.2466 1.3594 0.9013 0.071 Uiso 1 1 calc R . .
H1B H 0.2343 1.1475 0.9024 0.071 Uiso 1 1 calc R . .
C1 C 0.3891(5) 0.8580(4) 0.7392(2) 0.0316(7) Uani 1 1 d . . .
O2 O 0.1025(3) 0.7982(3) 0.86752(15) 0.0350(5) Uani 1 1 d . . .
N2 N -0.1559(4) 1.1292(3) 0.9082(2) 0.0377(7) Uani 1 1 d . . .
H2A H -0.0912 1.0174 0.9062 0.045 Uiso 1 1 calc R . .
H2B H -0.2970 1.1419 0.9109 0.045 Uiso 1 1 calc R . .
O3 O 0.4217(3) 0.5835(3) 0.88218(14) 0.0321(5) Uani 1 1 d . . .
N3 N -0.1370(4) 1.4496(3) 0.90833(19) 0.0354(6) Uani 1 1 d . . .
H3A H -0.0601 1.5488 0.9064 0.042 Uiso 1 1 calc R . .
H3B H -0.2781 1.4628 0.9110 0.042 Uiso 1 1 calc R . .
C4 C 0.4765(5) 0.9707(4) 0.5508(2) 0.0358(8) Uani 1 1 d . . .
C7 C -0.0399(5) 1.2795(4) 0.9072(2) 0.0350(7) Uani 1 1 d . . .
C2A C 0.5869(13) 0.9037(12) 0.7173(5) 0.0360(18) Uani 0.50 1 d P A 1
H2A1 H 0.6960 0.8971 0.7629 0.043 Uiso 0.50 1 calc PR A 1
C3A C 0.6258(13) 0.9622(12) 0.6237(6) 0.0370(18) Uani 0.50 1 d P A 1
H3A1 H 0.7661 1.0002 0.6070 0.044 Uiso 0.50 1 calc PR A 1
C5A C 0.2683(19) 0.9318(16) 0.5889(9) 0.050(3) Uani 0.50 1 d P A 1
H5A H 0.1510 0.9441 0.5467 0.060 Uiso 0.50 1 calc PR A 1
C6A C 0.224(2) 0.8770(16) 0.6833(9) 0.048(3) Uani 0.50 1 d P A 1
H6A H 0.0825 0.8551 0.7052 0.057 Uiso 0.50 1 calc PR A 1
C2B C 0.5963(13) 0.8088(14) 0.6973(6) 0.048(2) Uani 0.50 1 d P A 2
H2B1 H 0.7043 0.7339 0.7359 0.058 Uiso 0.50 1 calc PR A 2
C3B C 0.6386(13) 0.8664(14) 0.6055(6) 0.046(2) Uani 0.50 1 d P A 2
H3B1 H 0.7740 0.8360 0.5803 0.055 Uiso 0.50 1 calc PR A 2
C5B C 0.282(2) 1.0154(12) 0.5781(8) 0.035(2) Uani 0.50 1 d P A 2
H5B H 0.1774 1.0848 0.5358 0.043 Uiso 0.50 1 calc PR A 2
C6B C 0.236(2) 0.9579(13) 0.6702(9) 0.034(2) Uani 0.50 1 d P A 2
H6B H 0.0939 0.9856 0.6899 0.041 Uiso 0.50 1 calc PR A 2
C1C C 0.8241(14) 1.5898(10) 0.3668(3) 0.075(5) Uiso 0.25 1 d PG . 1
C2C C 0.9890(17) 1.6554(13) 0.3077(4) 0.138(11) Uiso 0.25 1 d PG . 1
C3C C 1.1914(16) 1.6720(15) 0.3434(6) 0.083(6) Uiso 0.25 1 d PG . 1
C4C C 1.2289(12) 1.6231(14) 0.4383(6) 0.082(6) Uiso 0.25 1 d PG . 1
C5C C 1.0639(9) 1.5576(10) 0.4974(4) 0.081(6) Uiso 0.25 1 d PG . 1
C6C C 0.8615(10) 1.5410(7) 0.4616(3) 0.084(6) Uiso 0.25 1 d PG . 1
C7C C 0.6966(9) 1.4754(7) 0.5207(4) 0.077(5) Uiso 0.25 1 d PG . 1
C8C C 0.7340(11) 1.4265(8) 0.6155(4) 0.073(5) Uiso 0.25 1 d PG . 1
C9C C 0.9364(13) 1.4432(9) 0.6513(4) 0.093(7) Uiso 0.25 1 d PG . 1
C10C C 1.1014(10) 1.5087(11) 0.5922(5) 0.095(7) Uiso 0.25 1 d PG . 1
C11C C 0.5811(16) 1.5728(13) 0.3327(5) 0.077(5) Uiso 0.25 1 d PG . 1
C12C C 0.6147(16) 1.3318(11) 0.6904(5) 0.100(8) Uiso 0.25 1 d PG . 1
C1D C 0.5628(9) 1.4947(10) 0.5182(5) 0.068(5) Uiso 0.25 1 d PG . 2
C2D C 0.6107(11) 1.4516(10) 0.6104(5) 0.081(6) Uiso 0.25 1 d PG . 2
C3D C 0.5570(14) 1.3907(12) 0.6746(5) 0.071(5) Uiso 0.25 1 d PG . 2
C4D C 0.6828(15) 1.6018(11) 0.3410(4) 0.099(7) Uiso 0.25 1 d PG . 2
C5D C 0.8419(11) 1.4350(7) 0.6247(3) 0.088(6) Uiso 0.25 1 d PG . 2
C6D C 0.8723(10) 1.4754(7) 0.4782(3) 0.081(6) Uiso 0.25 1 d PG . 2
C7D C 0.6666(9) 1.5256(8) 0.4834(4) 0.120(9) Uiso 0.25 1 d PG . 2
C8D C 1.0247(13) 1.4080(10) 0.6574(4) 0.096(7) Uiso 0.25 1 d PG . 2
C9D C 0.9952(10) 1.5706(9) 0.4571(4) 0.123(9) Uiso 0.25 1 d PG . 2
C10D C 0.9526(11) 1.4789(8) 0.6071(4) 0.052(7) Uiso 0.13 1 d PG . 2
C11D C 1.1845(10) 1.4833(13) 0.6002(5) 0.062(9) Uiso 0.13 1 d PG . 2
C12D C 0.7267(10) 1.4688(7) 0.5786(4) 0.119(18) Uiso 0.13 1 d PG . 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 0.0229(4) 0.0201(4) 0.0433(5) -0.0021(3) -0.0017(3) -0.0017(3)
O1 0.0288(12) 0.0321(12) 0.0552(14) -0.0142(10) -0.0015(10) -0.0065(9)
N1 0.0257(15) 0.0223(14) 0.129(3) -0.0158(16) -0.0036(16) -0.0009(11)
C1 0.0251(15) 0.0222(14) 0.0449(18) 0.0006(12) -0.0053(13) -0.0027(11)
O2 0.0255(12) 0.0239(11) 0.0546(14) -0.0047(9) -0.0001(9) -0.0019(8)
N2 0.0259(14) 0.0238(13) 0.0646(18) -0.0102(12) -0.0023(12) -0.0050(10)
O3 0.0282(11) 0.0202(10) 0.0444(12) 0.0016(8) 0.0007(9) 0.0010(8)
N3 0.0253(13) 0.0228(13) 0.0575(17) -0.0064(11) -0.0013(12) -0.0019(10)
C4 0.0310(17) 0.0273(16) 0.0456(19) 0.0033(13) -0.0088(14) -0.0063(12)
C7 0.0249(16) 0.0233(15) 0.056(2) -0.0060(13) -0.0038(13) -0.0010(12)
C2A 0.031(4) 0.045(5) 0.032(4) -0.003(3) -0.005(3) -0.012(4)
C3A 0.024(4) 0.050(5) 0.037(4) -0.006(4) 0.003(3) -0.012(4)
C5A 0.025(4) 0.078(8) 0.034(5) 0.021(7) -0.015(3) -0.002(6)
C6A 0.030(4) 0.071(9) 0.032(5) 0.014(7) 0.000(3) 0.001(7)
C2B 0.028(4) 0.067(6) 0.037(5) 0.011(4) -0.001(3) 0.018(4)
C3B 0.028(4) 0.064(6) 0.035(4) 0.011(4) 0.007(3) 0.018(4)
C5B 0.041(5) 0.031(5) 0.030(5) 0.002(4) -0.005(3) 0.006(4)
C6B 0.033(5) 0.032(5) 0.033(6) -0.001(5) -0.007(4) 0.012(4)
_cod_database_code 4000070