#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/55/2225569.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_2225569
loop_
_publ_author_name
'Tai, Xi-Shi'
'Zhang, Fu-Gong'
_publ_section_title
;
 Hexaaquamagnesium(II)
 bis[4-(3-ethoxy-2-hydroxybenzylideneamino)-3-methylbenzenesulfonate]
;
_journal_coeditor_code           HB5354
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m422
_journal_paper_doi               10.1107/S1600536810009748
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mg (H2 O1)6] (C16 H16 N O5 S)'
_chemical_formula_moiety         'H12 Mg O6 2+, 2(C16 H16 N O5 S -)'
_chemical_formula_sum            'C32 H44 Mg N2 O16 S2'
_chemical_formula_weight         801.12
_chemical_name_systematic
;
Hexaaquamagnesium(II)
bis[4-(3-ethoxy-2-hydroxybenzylideneamino)-3-methylbenzenesulfonate]
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.986(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.710(11)
_cell_length_b                   7.531(2)
_cell_length_c                   13.087(3)
_cell_measurement_reflns_used    5727
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      3.12
_cell_volume                     3685.4(17)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9339
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0466P)²+2.1281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                2924
_reflns_number_total             3253
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5354.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3685.6(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2225569
_cod_database_fobs_code          2225569
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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg Mg1 0.0000 0.76200(8) 0.7500 0.02561(17) Uani d S 1 . .
S S1 0.053241(9) 0.73171(5) 0.12108(3) 0.02690(12) Uani d . 1 . .
N N1 0.21154(3) 0.64726(18) 0.21861(10) 0.0358(3) Uani d . 1 . .
O O1 0.03738(3) 0.57836(14) 0.05783(8) 0.0372(3) Uani d . 1 . .
O O2 0.04508(3) 0.89760(14) 0.06222(8) 0.0357(3) Uani d . 1 . .
O O3 0.04451(3) 0.73756(14) 0.22300(8) 0.0352(3) Uani d . 1 . .
O O4 0.27591(3) 0.69109(17) 0.34589(8) 0.0414(3) Uani d . 1 . .
H H4 0.2540 0.6876 0.3293 0.062 Uiso calc R 1 . .
O O5 0.34554(3) 0.68788(17) 0.37345(9) 0.0426(3) Uani d . 1 . .
O O6 -0.03010(3) 0.76330(14) 0.85798(9) 0.0404(3) Uani d . 1 . .
H H15 -0.0333 0.8568 0.8908 0.061 Uiso d R 1 . .
H H16 -0.0320 0.6714 0.8938 0.061 Uiso d R 1 . .
O O7 -0.03189(3) 0.56722(15) 0.66233(8) 0.0409(3) Uani d . 1 . .
H H17 -0.0329 0.5509 0.5974 0.061 Uiso d R 1 . .
H H18 -0.0353 0.4662 0.6870 0.061 Uiso d R 1 . .
O O8 -0.03191(3) 0.95651(15) 0.66277(8) 0.0458(3) Uani d . 1 . .
H H19 -0.0368 1.0546 0.6880 0.069 Uiso d R 1 . .
H H20 -0.0359 0.9680 0.5961 0.069 Uiso d R 1 . .
C C1 0.10021(4) 0.70263(19) 0.14849(11) 0.0280(3) Uani d . 1 . .
C C2 0.11930(4) 0.63608(19) 0.24591(11) 0.0309(3) Uani d . 1 . .
H H2 0.1071 0.6055 0.2960 0.037 Uiso calc R 1 . .
C C3 0.15615(4) 0.6144(2) 0.26994(11) 0.0320(3) Uani d . 1 . .
C C4 0.17378(4) 0.6597(2) 0.19257(12) 0.0318(3) Uani d . 1 . .
C C5 0.15439(4) 0.7242(2) 0.09457(12) 0.0356(4) Uani d . 1 . .
H H5 0.1663 0.7536 0.0437 0.043 Uiso calc R 1 . .
C C6 0.11778(4) 0.7452(2) 0.07202(12) 0.0340(4) Uani d . 1 . .
H H6 0.1051 0.7875 0.0063 0.041 Uiso calc R 1 . .
C C7 0.17670(4) 0.5461(2) 0.37649(12) 0.0431(4) Uani d . 1 . .
H H7A 0.1902 0.4432 0.3672 0.065 Uiso calc R 1 . .
H H7B 0.1603 0.5148 0.4174 0.065 Uiso calc R 1 . .
H H7C 0.1927 0.6367 0.4127 0.065 Uiso calc R 1 . .
C C8 0.22688(4) 0.5956(2) 0.14795(13) 0.0380(4) Uani d . 1 . .
H H8 0.2127 0.5609 0.0823 0.046 Uiso calc R 1 . .
C C9 0.26537(4) 0.5886(2) 0.16581(12) 0.0353(3) Uani d . 1 . .
C C10 0.28823(4) 0.6380(2) 0.26306(12) 0.0327(3) Uani d . 1 . .
C C11 0.32543(4) 0.6332(2) 0.27646(12) 0.0343(3) Uani d . 1 . .
C C12 0.33903(4) 0.5734(2) 0.19455(13) 0.0387(4) Uani d . 1 . .
H H12 0.3636 0.5698 0.2035 0.046 Uiso calc R 1 . .
C C13 0.31630(5) 0.5186(2) 0.09917(13) 0.0417(4) Uani d . 1 . .
H H13 0.3258 0.4756 0.0455 0.050 Uiso calc R 1 . .
C C14 0.27993(5) 0.5279(2) 0.08417(13) 0.0414(4) Uani d . 1 . .
H H14 0.2648 0.4939 0.0197 0.050 Uiso calc R 1 . .
C C15 0.38322(4) 0.7012(2) 0.38726(13) 0.0384(4) Uani d . 1 . .
H H15A 0.3885 0.7889 0.3392 0.046 Uiso calc R 1 . .
H H15B 0.3929 0.5878 0.3729 0.046 Uiso calc R 1 . .
C C16 0.39945(5) 0.7556(2) 0.49975(15) 0.0470(4) Uani d . 1 . .
H H16A 0.3908 0.8712 0.5118 0.070 Uiso calc R 1 . .
H H16B 0.4250 0.7590 0.5129 0.070 Uiso calc R 1 . .
H H16C 0.3929 0.6714 0.5466 0.070 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O6 Mg1 O6 2_556 . 179.45(7) ?
O6 Mg1 O8 2_556 2_556 90.71(5) ?
O6 Mg1 O8 . 2_556 88.90(5) ?
O6 Mg1 O8 2_556 . 88.90(5) ?
O6 Mg1 O8 . . 90.71(5) ?
O8 Mg1 O8 2_556 . 89.38(7) ?
O6 Mg1 O7 2_556 . 89.14(5) ?
O6 Mg1 O7 . . 91.25(5) ?
O8 Mg1 O7 2_556 . 179.85(5) ?
O8 Mg1 O7 . . 90.61(5) ?
O6 Mg1 O7 2_556 2_556 91.25(5) ?
O6 Mg1 O7 . 2_556 89.14(5) ?
O8 Mg1 O7 2_556 2_556 90.61(5) ?
O8 Mg1 O7 . 2_556 179.85(5) ?
O7 Mg1 O7 . 2_556 89.40(7) ?
O2 S1 O3 . . 112.78(6) ?
O2 S1 O1 . . 112.09(7) ?
O3 S1 O1 . . 112.28(6) ?
O2 S1 C1 . . 106.45(7) ?
O3 S1 C1 . . 106.66(7) ?
O1 S1 C1 . . 106.00(7) ?
C8 N1 C4 . . 119.24(13) ?
C10 O4 H4 . . 109.5 ?
C11 O5 C15 . . 117.14(12) ?
Mg1 O6 H15 . . 122.3 ?
Mg1 O6 H16 . . 121.5 ?
H15 O6 H16 . . 110.6 ?
Mg1 O7 H17 . . 121.6 ?
Mg1 O7 H18 . . 123.7 ?
H17 O7 H18 . . 106.2 ?
Mg1 O8 H19 . . 124.4 ?
Mg1 O8 H20 . . 124.3 ?
H19 O8 H20 . . 108.1 ?
C6 C1 C2 . . 120.12(14) ?
C6 C1 S1 . . 119.63(11) ?
C2 C1 S1 . . 120.24(11) ?
C3 C2 C1 . . 121.40(14) ?
C3 C2 H2 . . 119.3 ?
C1 C2 H2 . . 119.3 ?
C2 C3 C4 . . 118.12(13) ?
C2 C3 C7 . . 121.04(14) ?
C4 C3 C7 . . 120.84(14) ?
C5 C4 C3 . . 120.14(14) ?
C5 C4 N1 . . 121.40(14) ?
C3 C4 N1 . . 118.38(13) ?
C6 C5 C4 . . 121.00(14) ?
C6 C5 H5 . . 119.5 ?
C4 C5 H5 . . 119.5 ?
C5 C6 C1 . . 119.21(14) ?
C5 C6 H6 . . 120.4 ?
C1 C6 H6 . . 120.4 ?
C3 C7 H7A . . 109.5 ?
C3 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C3 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
N1 C8 C9 . . 122.93(15) ?
N1 C8 H8 . . 118.5 ?
C9 C8 H8 . . 118.5 ?
C10 C9 C14 . . 119.59(15) ?
C10 C9 C8 . . 121.29(14) ?
C14 C9 C8 . . 119.11(14) ?
O4 C10 C9 . . 122.43(14) ?
O4 C10 C11 . . 118.02(13) ?
C9 C10 C11 . . 119.55(14) ?
O5 C11 C12 . . 125.18(14) ?
O5 C11 C10 . . 115.24(13) ?
C12 C11 C10 . . 119.57(14) ?
C11 C12 C13 . . 120.80(15) ?
C11 C12 H12 . . 119.6 ?
C13 C12 H12 . . 119.6 ?
C14 C13 C12 . . 120.05(15) ?
C14 C13 H13 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C13 C14 C9 . . 120.37(15) ?
C13 C14 H14 . . 119.8 ?
C9 C14 H14 . . 119.8 ?
O5 C15 C16 . . 107.37(14) ?
O5 C15 H15A . . 110.2 ?
C16 C15 H15A . . 110.2 ?
O5 C15 H15B . . 110.2 ?
C16 C15 H15B . . 110.2 ?
H15A C15 H15B . . 108.5 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
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
Mg1 O6 2_556 2.0510(11) ?
Mg1 O6 . 2.0510(11) y
Mg1 O8 2_556 2.0605(12) ?
Mg1 O8 . 2.0605(12) y
Mg1 O7 . 2.0638(12) y
Mg1 O7 2_556 2.0638(12) ?
S1 O2 . 1.4588(11) ?
S1 O3 . 1.4590(11) ?
S1 O1 . 1.4605(11) ?
S1 C1 . 1.7735(16) ?
N1 C8 . 1.282(2) ?
N1 C4 . 1.416(2) ?
O4 C10 . 1.3526(18) ?
O4 H4 . 0.8200 ?
O5 C11 . 1.3695(19) ?
O5 C15 . 1.4262(19) ?
O6 H15 . 0.8499 ?
O6 H16 . 0.8499 ?
O7 H17 . 0.8500 ?
O7 H18 . 0.8500 ?
O8 H19 . 0.8497 ?
O8 H20 . 0.8498 ?
C1 C6 . 1.385(2) ?
C1 C2 . 1.391(2) ?
C2 C3 . 1.389(2) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.402(2) ?
C3 C7 . 1.506(2) ?
C4 C5 . 1.395(2) ?
C5 C6 . 1.380(2) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 H7A . 0.9600 ?
C7 H7B . 0.9600 ?
C7 H7C . 0.9600 ?
C8 C9 . 1.448(2) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.399(2) ?
C9 C14 . 1.407(2) ?
C10 C11 . 1.405(2) ?
C11 C12 . 1.386(2) ?
C12 C13 . 1.391(2) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.372(2) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 C16 . 1.500(2) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O4 H4 N1 . 0.82 1.91 2.6355(18) 146
O6 H15 O2 5_576 0.85 2.04 2.8744(16) 168
O6 H16 O1 5_566 0.85 2.01 2.8416(16) 165
O7 H17 O1 2 0.85 2.00 2.8349(17) 166
O7 H18 O3 5_566 0.85 2.02 2.8528(16) 166
O8 H19 O3 5_576 0.85 2.02 2.8563(16) 168
O8 H20 O2 2 0.85 2.08 2.8895(17) 159
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 S1 C1 C6 . . . . -39.83(13) ?
O3 S1 C1 C6 . . . . -160.48(12) ?
O1 S1 C1 C6 . . . . 79.69(13) ?
O2 S1 C1 C2 . . . . 140.68(12) ?
O3 S1 C1 C2 . . . . 20.03(14) ?
O1 S1 C1 C2 . . . . -99.81(13) ?
C6 C1 C2 C3 . . . . 1.4(2) ?
S1 C1 C2 C3 . . . . -179.08(11) ?
C1 C2 C3 C4 . . . . -0.7(2) ?
C1 C2 C3 C7 . . . . 178.62(15) ?
C2 C3 C4 C5 . . . . -0.1(2) ?
C7 C3 C4 C5 . . . . -179.45(15) ?
C2 C3 C4 N1 . . . . 176.55(13) ?
C7 C3 C4 N1 . . . . -2.8(2) ?
C8 N1 C4 C5 . . . . -39.8(2) ?
C8 N1 C4 C3 . . . . 143.58(16) ?
C3 C4 C5 C6 . . . . 0.2(2) ?
N1 C4 C5 C6 . . . . -176.35(14) ?
C4 C5 C6 C1 . . . . 0.5(2) ?
C2 C1 C6 C5 . . . . -1.3(2) ?
S1 C1 C6 C5 . . . . 179.20(11) ?
C4 N1 C8 C9 . . . . 176.38(14) ?
N1 C8 C9 C10 . . . . 0.3(3) ?
N1 C8 C9 C14 . . . . 179.19(16) ?
C14 C9 C10 O4 . . . . -177.47(15) ?
C8 C9 C10 O4 . . . . 1.4(2) ?
C14 C9 C10 C11 . . . . 2.6(2) ?
C8 C9 C10 C11 . . . . -178.57(14) ?
C15 O5 C11 C12 . . . . 6.7(2) ?
C15 O5 C11 C10 . . . . -174.24(13) ?
O4 C10 C11 O5 . . . . -1.4(2) ?
C9 C10 C11 O5 . . . . 178.52(14) ?
O4 C10 C11 C12 . . . . 177.67(14) ?
C9 C10 C11 C12 . . . . -2.4(2) ?
O5 C11 C12 C13 . . . . 179.20(15) ?
C10 C11 C12 C13 . . . . 0.2(2) ?
C11 C12 C13 C14 . . . . 1.8(3) ?
C12 C13 C14 C9 . . . . -1.6(3) ?
C10 C9 C14 C13 . . . . -0.6(2) ?
C8 C9 C14 C13 . . . . -179.48(15) ?
C11 O5 C15 C16 . . . . -177.74(14) ?
