#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/54/2005439.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005439
loop_
_publ_author_name
'Wang, J.-L.'
'Li, G.-P.'
'Zhang, L.-J.'
'Li, B.'
'Ma, S.-K.'
'Niu, Z.-C.'
'Miao, F.-M.'
_publ_section_title
;
 Sodium 1-Naphthylamine-6-sulfonate--Water (1/4)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2476
_journal_page_last               2477
_journal_paper_doi               10.1107/S0108270195004987
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C10 H16 N Na O7 S'
_chemical_formula_weight         317.30
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 95.64(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.787(4)
_cell_length_b                   8.619(3)
_cell_length_c                   11.623(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      10.96
_cell_measurement_theta_min      5.69
_cell_volume                     2869.9(16)
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3079
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        -3.98
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.2712
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   'empirical, \y-scans'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      1.50
_exptl_crystal_density_method    pycnometry
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.815
_refine_ls_hydrogen_treatment
' H atom coordinates refined with B~iso~ = 4.0\%A^2^'
_refine_ls_number_parameters     231
_refine_ls_number_reflns         1163
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
; w=0 if F~o~<=3\s(F~o~), w=1.0 if F~o~ < 48 and
  w=(48/F~o~)^2^ if F~o~ >= 48
;
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          1163
_reflns_number_total             2928
_reflns_observed_criterion       |F~o~|>3.0\s|F~o~|
_cod_data_source_file            ab1205.cif
_cod_data_source_block           ab1205a
_cod_original_cell_volume        2869.9(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C10 H16 N1 Na1 O7 S1'
_cod_database_code               2005439
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,-y,-z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na(1) .4734(1) .3787(4) .1169(2) .041(1)
S(1) .10053(7) .3722(3) .2621(2) .036(1)
O(1) .0818(2) .5065(7) .2113(6) .064(8)
O(2) .0962(2) .3753(8) .3854(4) .062(1)
O(3) .0822(2) .2324(7) .2152(6) .063(2)
O(4) .500 .5673(8) .250 .040(2)
O(5) .500 .1900(8) .250 .046(2)
O(6) .4055(2) .4072(7) .2721(5) .054(1)
O(7) .4491(2) .6008(6) -.0094(4) .048(1)
O(8) .4350(2) .1853(7) .0245(5) .067(2)
N(1) .3334(2) .2394(8) .1508(6) .051(2)
C(1) .3037(2) .3347(8) .0953(5) .034(2)
C(2) .3203(3) .4307(9) .0088(6) .038(2)
C(3) .2915(3) .5348(9) -.0431(6) .042(2)
C(4) .2449(3) .5431(8) -.0058(6) .033(1)
C(5) .1782(3) .4572(8) .1257(6) .028(2)
C(6) .1604(2) .3674(8) .2136(5) .025(2)
C(7) .1882(2) .2590(8) .2674(6) .032(2)
C(8) .2347(3) .2495(8) .2298(6) .029(2)
C(9) .2548(2) .3429(7) .1388(5) .025(2)
C(10) .2264(3) .4468(7) .0841(5) .025(2)
H(1) .356(2) .226(8) .115(5) 4.0
H(2) .321(2) .153(8) .178(5) 4.0
H(3) .351(2) .426(7) -.017(5) 4.0
H(4) .303(2) .595(8) -.113(5) 4.0
H(5) .224(2) .624(8) -.041(5) 4.0
H(6) .161(2) .539(8) .083(5) 4.0
H(7) .178(3) .198(8) .332(5) 4.0
H(8) .256(3) .183(8) .268(6) 4.0
H(41) .518(2) .623(7) .232(5) 4.0
H(51) .482(2) .141(7) .259(5) 4.0
H(61) .388(2) .343(8) .272(5) 4.0
H(62) .406(3) .479(8) .241(5) 4.0
H(71) .437(2) .620(8) -.070(5) 4.0
H(72) .431(2) .688(8) .040(5) 4.0
H(81) .430(2) .108(8) .055(5) 4.0
H(82) .436(2) .189(8) -.045(5) 4.0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(4) Na(1) O(5) . . 88.9(2) no
O(4) Na(1) O(6) . . 73.40(10) no
O(4) Na(1) O(7) . . 84.7(3) no
O(4) Na(1) O(7) . 3_665 91.70(10) no
O(4) Na(1) O(8) . . 164.8(2) no
O(5) Na(1) O(6) . . 80.70(10) no
O(5) Na(1) O(7) . . 173.6(3) no
O(5) Na(1) O(7) . 3_665 97.1(2) no
O(5) Na(1) O(8) . . 85.0(3) no
O(6) Na(1) O(7) . . 98.0(3) no
O(6) Na(1) O(7) . 3_665 164.9(2) no
O(6) Na(1) O(8) . . 91.8(3) no
O(7) Na(1) O(7) . 3_665 82.5(2) no
O(7) Na(1) O(8) . . 101.3(2) no
O(7) Na(1) O(8) 3_665 . 102.9(3) no
Na(1) O(4) Na(1) . 4_655 91.0(4) no
Na(1) O(5) Na(1) . 4_655 90.0(4) no
Na(1) O(7) Na(1) . 4_655 97.5(2) no
O(1) S(1) O(2) . . 109.7(5) yes
O(1) S(1) O(3) . . 115.8(4) yes
O(1) S(1) C(6) . . 102.9(4) yes
O(2) S(1) O(3) . . 109.5(5) yes
O(2) S(1) C(6) . . 118.1(3) yes
O(3) S(1) C(6) . . 100.7(4) yes
N(1) C(1) C(2) . . 117.7(9) yes
N(1) C(1) C(9) . . 116.1(8) yes
C(2) C(1) C(9) . . 125.9(7) yes
C(1) C(2) C(3) . . 118.4(9) yes
C(2) C(3) C(4) . . 116.9(9) yes
C(3) C(4) C(10) . . 126.4(8) yes
C(6) C(5) C(10) . . 127.1(8) yes
S(1) C(6) C(5) . . 128.0(6) yes
S(1) C(6) C(7) . . 113.6(6) yes
C(5) C(6) C(7) . . 118.4(8) yes
C(6) C(7) C(8) . . 115.0(8) yes
C(7) C(8) C(9) . . 128.1(8) yes
C(1) C(9) C(8) . . 129.6(7) yes
C(1) C(9) C(10) . . 114.4(7) yes
C(8) C(9) C(10) . . 116.0(8) yes
C(4) C(10) C(5) . . 126.8(7) yes
C(4) C(10) C(9) . . 117.9(8) yes
C(5) C(10) C(9) . . 115.3(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Na(1) O(4) . 2.323(7) yes
Na(1) O(5) . 2.321(8) yes
Na(1) O(6) . 2.800(10) yes
Na(1) O(7) . 2.473(7) yes
Na(1) O(7) 3_665 2.666(8) yes
Na(1) O(8) . 2.217(8) yes
S(1) O(1) . 1.385(7) yes
S(1) O(2) . 1.451(6) yes
S(1) O(3) . 1.405(7) yes
N(1) C(1) . 1.310(10) yes
C(1) C(2) . 1.420(10) yes
C(1) C(9) . 1.540(10) yes
C(2) C(3) . 1.330(10) yes
C(3) C(4) . 1.450(10) yes
C(4) C(10) . 1.470(10) yes
C(5) C(6) . 1.420(10) yes
C(6) C(7) . 1.340(10) yes
C(7) C(8) . 1.450(10) yes
C(8) C(9) . 1.490(10) yes
C(9) C(10) . 1.330(10) yes
N(1) H(1) . 0.83(6) yes
N(1) H(2) . 0.90(6) yes
C(2) H(3) . 0.95(6) yes
C(3) H(4) . 1.05(7) yes
C(4) H(5) . 0.98(6) yes
C(5) H(6) . 0.97(6) yes
C(7) H(7) . 0.99(6) yes
C(8) H(8) . 0.92(6) yes
O(4) H(41) . 0.75(5) yes
O(5) H(51) . 0.68(5) yes
O(6) H(61) . 0.76(5) yes
O(6) H(62) . 0.72(5) yes
O(7) H(71) . 0.77(5) yes
O(7) H(72) . 1.11(7) yes
O(8) H(81) . 0.78(5) yes
O(8) H(82) . 0.81(6) yes
