#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/23/8102342.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_8102342
loop_
_publ_author_name
'Jian-Ge Wang'
'Hai-Xia Kang'
'Jian-Hua Qin'
_publ_section_title
;
 Crystal structure of hexaaquamagnesium(II)
 3,3'-azobenzene-dicarboxylate - 1,2-di(4-pridyl)ethylene - water
 (1:1:2), [Mg(H2O)6][C14H8N2O4] · C12H10N2 · 2H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              445
_journal_volume                  223
_journal_year                    2008
_chemical_formula_sum            'C26 H34 Mg N4 O12'
_chemical_formula_weight         618.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.560(2)
_cell_angle_beta                 89.121(2)
_cell_angle_gamma                77.544(2)
_cell_formula_units_Z            1
_cell_length_a                   6.5933(9)
_cell_length_b                   7.2607(10)
_cell_length_c                   16.293(2)
_cell_measurement_reflns_used    2190
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.54
_cell_volume                     748.78(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5731
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.9776
_exptl_absorpt_correction_T_min  0.9413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             326
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0331
_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)+(0.0378P)²+0.1866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                2242
_reflns_number_total             2762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2394.cff
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        748.78(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102342
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Mg1 Mg 1.0000 0.5000 0.0000 0.02533(17) Uani 1 2 d S . .
O1 O 0.70522(15) 0.52287(16) 0.04572(6) 0.0377(3) Uani 1 1 d . . .
H1W H 0.6047 0.6165 0.0297 0.057 Uiso 1 1 d R . .
H2W H 0.6988 0.4945 0.0984 0.057 Uiso 1 1 d R . .
O2 O 1.07939(17) 0.24870(15) 0.09217(7) 0.0438(3) Uani 1 1 d . . .
H3W H 1.1951 0.1985 0.1139 0.066 Uiso 1 1 d R . .
H4W H 1.0015 0.1726 0.0966 0.066 Uiso 1 1 d R . .
O3 O 1.07140(16) 0.65841(16) 0.08734(7) 0.0389(3) Uani 1 1 d . . .
H5W H 0.9723 0.7427 0.0994 0.058 Uiso 1 1 d R . .
H6W H 1.1738 0.7073 0.0743 0.058 Uiso 1 1 d R . .
O4 O 0.37905(16) 0.83510(15) 0.03666(6) 0.0375(3) Uani 1 1 d . . .
H7W H 0.4102 0.9065 0.0671 0.056 Uiso 1 1 d R . .
H8W H 0.3315 0.9012 -0.0092 0.056 Uiso 1 1 d R . .
O5 O 0.46627(16) 1.03551(18) 0.15637(7) 0.0434(3) Uani 1 1 d . . .
O6 O 0.79597(16) 0.99517(16) 0.11736(6) 0.0370(3) Uani 1 1 d . . .
N1 N 0.4711(2) 1.0035(2) 0.46334(8) 0.0415(3) Uani 1 1 d . . .
N2 N 0.6606(3) 0.4727(2) 0.21853(9) 0.0534(4) Uani 1 1 d . . .
C1 C 0.8201(3) 0.4434(3) 0.27138(12) 0.0571(5) Uani 1 1 d . . .
H1 H 0.9535 0.4198 0.2506 0.069 Uiso 1 1 calc R . .
C2 C 0.7990(3) 0.4461(3) 0.35553(12) 0.0556(5) Uani 1 1 d . . .
H2 H 0.9166 0.4249 0.3897 0.067 Uiso 1 1 calc R . .
C3 C 0.6043(3) 0.4799(2) 0.38929(11) 0.0476(4) Uani 1 1 d . . .
C4 C 0.4369(3) 0.5079(3) 0.33430(12) 0.0568(5) Uani 1 1 d . . .
H4 H 0.3019 0.5293 0.3536 0.068 Uiso 1 1 calc R . .
C5 C 0.4720(3) 0.5038(3) 0.25058(12) 0.0595(5) Uani 1 1 d . . .
H5 H 0.3576 0.5239 0.2148 0.071 Uiso 1 1 calc R . .
C6 C 0.5855(3) 0.4859(3) 0.47924(11) 0.0552(5) Uani 1 1 d . . .
H6 H 0.7089 0.4677 0.5095 0.066 Uiso 1 1 calc R . .
C7 C 0.9356(2) 0.9249(2) 0.28592(10) 0.0370(4) Uani 1 1 d . . .
H7 H 1.0364 0.9107 0.2456 0.044 Uiso 1 1 calc R . .
C8 C 0.9948(3) 0.8966(2) 0.36958(10) 0.0423(4) Uani 1 1 d . . .
H8 H 1.1351 0.8633 0.3849 0.051 Uiso 1 1 calc R . .
C9 C 0.8471(3) 0.9177(2) 0.42997(10) 0.0405(4) Uani 1 1 d . . .
H9 H 0.8872 0.8968 0.4859 0.049 Uiso 1 1 calc R . .
C10 C 0.6372(2) 0.9706(2) 0.40660(9) 0.0351(4) Uani 1 1 d . . .
C11 C 0.5780(2) 0.9962(2) 0.32314(9) 0.0338(3) Uani 1 1 d . . .
H11 H 0.4376 1.0284 0.3079 0.041 Uiso 1 1 calc R . .
C12 C 0.7265(2) 0.9742(2) 0.26221(9) 0.0304(3) Uani 1 1 d . . .
C13 C 0.6569(2) 1.0048(2) 0.17177(9) 0.0307(3) Uani 1 1 d . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O1 180.0 . 2_765 ?
O1 Mg1 O3 89.58(4) . . ?
O1 Mg1 O3 90.42(4) 2_765 . ?
O1 Mg1 O3 90.42(4) . 2_765 ?
O1 Mg1 O3 89.57(4) 2_765 2_765 ?
O3 Mg1 O3 180.0 . 2_765 ?
O1 Mg1 O2 85.49(4) . . ?
O1 Mg1 O2 94.51(4) 2_765 . ?
O3 Mg1 O2 88.79(4) . . ?
O3 Mg1 O2 91.21(4) 2_765 . ?
O1 Mg1 O2 94.51(4) . 2_765 ?
O1 Mg1 O2 85.49(4) 2_765 2_765 ?
O3 Mg1 O2 91.21(4) . 2_765 ?
O3 Mg1 O2 88.79(4) 2_765 2_765 ?
O2 Mg1 O2 180.00(5) . 2_765 ?
Mg1 O1 H1W 124.3 . . ?
Mg1 O1 H2W 115.3 . . ?
H1W O1 H2W 106.7 . . ?
Mg1 O2 H3W 127.3 . . ?
Mg1 O2 H4W 117.4 . . ?
H3W O2 H4W 112.2 . . ?
Mg1 O3 H5W 115.5 . . ?
Mg1 O3 H6W 113.1 . . ?
H5W O3 H6W 109.4 . . ?
H7W O4 H8W 109.4 . . ?
N1 N1 C10 114.27(17) 2_676 . ?
C1 N2 C5 116.61(16) . . ?
N2 C1 C2 123.60(19) . . ?
N2 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 120.30(19) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 116.27(17) . . ?
C2 C3 C6 119.33(18) . . ?
C4 C3 C6 124.41(18) . . ?
C5 C4 C3 119.69(19) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N2 C5 C4 123.54(19) . . ?
N2 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C6 C6 C3 127.0(3) 2_666 . ?
C6 C6 H6 116.5 2_666 . ?
C3 C6 H6 116.5 . . ?
C12 C7 C8 120.33(15) . . ?
C12 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 120.47(15) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.58(14) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 119.93(14) . . ?
C11 C10 N1 115.60(14) . . ?
C9 C10 N1 124.47(14) . . ?
C10 C11 C12 120.57(14) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 119.09(14) . . ?
C11 C12 C13 119.28(13) . . ?
C7 C12 C13 121.63(13) . . ?
O5 C13 O6 124.76(14) . . ?
O5 C13 C12 117.55(13) . . ?
O6 C13 C12 117.68(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.0546(10) . ?
Mg1 O1 2.0546(10) 2_765 ?
Mg1 O3 2.1016(11) . ?
Mg1 O3 2.1016(11) 2_765 ?
Mg1 O2 2.1160(11) . ?
Mg1 O2 2.1160(11) 2_765 ?
O1 H1W 0.8464 . ?
O1 H2W 0.8481 . ?
O2 H3W 0.8253 . ?
O2 H4W 0.8254 . ?
O3 H5W 0.8408 . ?
O3 H6W 0.8354 . ?
O4 H7W 0.8371 . ?
O4 H8W 0.8366 . ?
O5 C13 1.2495(18) . ?
O6 C13 1.2655(18) . ?
N1 N1 1.249(2) 2_676 ?
N1 C10 1.431(2) . ?
N2 C1 1.326(2) . ?
N2 C5 1.331(2) . ?
C1 C2 1.379(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.379(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(3) . ?
C3 C6 1.477(2) . ?
C4 C5 1.385(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C6 1.303(4) 2_666 ?
C6 H6 0.9300 . ?
C7 C12 1.389(2) . ?
C7 C8 1.390(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.379(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.393(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(2) . ?
C11 C12 1.389(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.513(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H6W O4 0.84 1.84 2.6701(15) 173.4 1_655
O3 H5W O6 0.84 2.02 2.8295(15) 162.7 .
O2 H3W O5 0.83 1.98 2.7908(15) 169.0 1_645
O1 H1W O4 0.85 1.95 2.7516(15) 158.6 .
O2 H4W O6 0.83 2.05 2.8698(16) 174.4 1_545
O1 H2W N2 0.85 1.95 2.7921(18) 170.7 .
O4 H7W O5 0.84 1.95 2.7706(15) 168.3 .
O4 H8W O6 0.84 1.92 2.7389(15) 167.9 2_675
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N2 C1 C2 -0.7(3) . . . . ?
N2 C1 C2 C3 0.2(3) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C1 C2 C3 C6 -178.77(18) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C6 C3 C4 C5 178.43(18) . . . . ?
C1 N2 C5 C4 0.4(3) . . . . ?
C3 C4 C5 N2 0.5(3) . . . . ?
C2 C3 C6 C6 -179.2(3) . . . 2_666 ?
C4 C3 C6 C6 1.3(4) . . . 2_666 ?
C12 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 C10 -1.0(3) . . . . ?
C8 C9 C10 C11 1.9(2) . . . . ?
C8 C9 C10 N1 -177.59(15) . . . . ?
N1 N1 C10 C11 -173.83(18) 2_676 . . . ?
N1 N1 C10 C9 5.6(3) 2_676 . . . ?
C9 C10 C11 C12 -1.6(2) . . . . ?
N1 C10 C11 C12 177.92(14) . . . . ?
C10 C11 C12 C7 0.4(2) . . . . ?
C10 C11 C12 C13 -179.45(14) . . . . ?
C8 C7 C12 C11 0.5(2) . . . . ?
C8 C7 C12 C13 -179.65(15) . . . . ?
C11 C12 C13 O5 -5.1(2) . . . . ?
C7 C12 C13 O5 175.07(15) . . . . ?
C11 C12 C13 O6 175.79(13) . . . . ?
C7 C12 C13 O6 -4.1(2) . . . . ?
