#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:01:31 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179910 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/06/7020646.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_7020646
loop_
_publ_author_name
'Liu, Tingzhi'
'Luo, Daibing'
'Xu, Dingguo'
'Zeng, Hongmei'
'Lin, Zhien'
_publ_section_title
;
 An open-framework rutile-type magnesium isonicotinate and its structural
 analogue with an anatase topology.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              368
_journal_page_last               371
_journal_paper_doi               10.1039/c2dt31394d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C12 H10 Mg N2 O5'
_chemical_formula_weight         286.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 99.384(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8836(4)
_cell_length_b                   12.8681(4)
_cell_length_c                   10.9817(4)
_cell_measurement_reflns_used    2080
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1555
_cell_measurement_theta_min      3.0145
_cell_volume                     1378.00(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω 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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5287
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         6311
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99206
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.412
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         3506
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1537P)²+3.4349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2689
_refine_ls_wR_factor_ref         0.2805
_reflns_number_gt                2887
_reflns_number_total             3506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31394d.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7020646
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Mg1 Mg 0.3721(3) 0.2349(3) 0.2503(3) 0.0152(5) Uani 1 1 d .
Mg2 Mg 0.8750(3) 0.2357(3) 0.2474(3) 0.0161(5) Uani 1 1 d .
O1 O 0.2040(5) 0.2805(6) 0.1337(5) 0.0267(17) Uani 1 1 d .
O2 O -0.0176(6) 0.3168(6) 0.1353(6) 0.0271(16) Uani 1 1 d .
O3 O 0.2646(6) 0.1491(6) 0.3576(5) 0.0235(15) Uani 1 1 d .
O4 O 0.0503(6) 0.1936(6) 0.3713(5) 0.0254(16) Uani 1 1 d .
O5 O 0.5471(6) 0.1927(6) 0.3700(6) 0.0292(17) Uani 1 1 d .
O6 O 0.7638(6) 0.1542(6) 0.3590(6) 0.0280(16) Uani 1 1 d .
O7 O 0.5150(6) -0.1754(6) -0.1460(5) 0.0248(15) Uani 1 1 d .
O8 O 0.3026(5) -0.2275(6) -0.1288(5) 0.0255(16) Uani 1 1 d .
N1 N 0.1119(8) 0.5949(7) -0.1398(7) 0.0260(19) Uani 1 1 d .
N2 N 0.1364(7) -0.1191(7) 0.6445(6) 0.0192(17) Uani 1 1 d .
N3 N 0.6364(7) -0.1242(7) 0.6322(6) 0.0211(17) Uani 1 1 d .
N4 N 0.3835(8) 0.0976(7) 0.1305(7) 0.0249(18) Uani 1 1 d .
C1 C 0.0965(8) 0.3339(9) 0.1010(7) 0.020(2) Uani 1 1 d .
C2 C 0.1043(8) 0.4236(9) 0.0159(7) 0.021(2) Uani 1 1 d .
C3 C -0.0153(7) 0.4804(8) -0.0318(7) 0.0258(18) Uani 1 1 d .
H3A H -0.0995 0.4612 -0.0115 0.031 Uiso 1 1 calc R
C4 C -0.0069(8) 0.5638(8) -0.1079(7) 0.0281(19) Uani 1 1 d .
H4A H -0.0865 0.6001 -0.1386 0.034 Uiso 1 1 calc R
C5 C 0.2255(8) 0.4541(8) -0.0226(7) 0.0267(18) Uani 1 1 d .
H5A H 0.3066 0.4179 0.0029 0.032 Uiso 1 1 calc R
C6 C 0.2233(8) 0.5387(8) -0.0988(7) 0.0283(19) Uani 1 1 d .
H6A H 0.3052 0.5582 -0.1236 0.034 Uiso 1 1 calc R
C7 C 0.1529(8) 0.1410(8) 0.3971(7) 0.0149(18) Uani 1 1 d .
C8 C 0.1509(8) 0.0521(8) 0.4879(7) 0.0169(19) Uani 1 1 d .
C9 C 0.0286(7) 0.0274(8) 0.5286(7) 0.0273(19) Uani 1 1 d .
H9A H -0.0504 0.0663 0.5039 0.033 Uiso 1 1 calc R
C10 C 0.0278(8) -0.0574(8) 0.6075(8) 0.031(2) Uani 1 1 d .
H10A H -0.0534 -0.0722 0.6365 0.037 Uiso 1 1 calc R
C11 C 0.2635(7) -0.0075(8) 0.5276(7) 0.0236(17) Uani 1 1 d .
H11A H 0.3464 0.0074 0.5018 0.028 Uiso 1 1 calc R
C12 C 0.2542(8) -0.0903(8) 0.6065(7) 0.0262(18) Uani 1 1 d .
H12A H 0.3333 -0.1281 0.6348 0.031 Uiso 1 1 calc R
C13 C 0.6518(8) 0.1407(8) 0.3930(7) 0.0146(18) Uani 1 1 d .
C14 C 0.6495(8) 0.0477(8) 0.4779(8) 0.0168(19) Uani 1 1 d .
C15 C 0.6296(9) 0.0586(8) 0.5953(7) 0.030(2) Uani 1 1 d .
H15A H 0.6161 0.1243 0.6264 0.036 Uiso 1 1 calc R
C16 C 0.6292(9) -0.0286(8) 0.6706(8) 0.0301(19) Uani 1 1 d .
H16A H 0.6234 -0.0181 0.7534 0.036 Uiso 1 1 calc R
C17 C 0.6564(9) -0.0537(8) 0.4328(7) 0.031(2) Uani 1 1 d .
H17A H 0.6669 -0.0648 0.3512 0.037 Uiso 1 1 calc R
C18 C 0.6478(9) -0.1346(8) 0.5081(7) 0.031(2) Uani 1 1 d .
H18A H 0.6495 -0.2013 0.4756 0.038 Uiso 1 1 calc R
C19 C 0.4036(8) -0.1655(9) -0.1065(7) 0.021(2) Uani 1 1 d .
C20 C 0.3923(8) -0.0743(8) -0.0241(8) 0.021(2) Uani 1 1 d .
C21 C 0.3904(10) 0.0267(8) -0.0694(7) 0.035(2) Uani 1 1 d .
H21A H 0.3929 0.0389 -0.1524 0.041 Uiso 1 1 calc R
C22 C 0.3846(9) 0.1102(8) 0.0120(7) 0.032(2) Uani 1 1 d .
H22A H 0.3815 0.1774 -0.0195 0.039 Uiso 1 1 calc R
C23 C 0.3932(9) -0.0847(8) 0.0999(7) 0.033(2) Uani 1 1 d .
H23A H 0.3982 -0.1506 0.1351 0.040 Uiso 1 1 calc R
C24 C 0.3867(8) 0.0023(8) 0.1743(7) 0.0287(19) Uani 1 1 d .
H24A H 0.3845 -0.0073 0.2579 0.034 Uiso 1 1 calc R
OW1 O 0.2496(11) 0.2417(11) -0.2532(10) 0.110(4) Uiso 1 1 d .
OW2 O 0.0262(12) 0.2461(12) -0.2550(10) 0.112(4) Uiso 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
O1 Mg1 O3 94.1(3) . .
O1 Mg1 O5 178.2(5) . .
O3 Mg1 O5 87.2(3) . .
O1 Mg1 O7 87.1(3) . 2_655
O3 Mg1 O7 178.2(4) . 2_655
O5 Mg1 O7 91.6(3) . 2_655
O1 Mg1 N4 88.3(3) . .
O3 Mg1 N4 89.6(3) . .
O5 Mg1 N4 92.8(3) . .
O7 Mg1 N4 91.8(3) 2_655 .
O1 Mg1 N3 91.5(3) . 2_656
O3 Mg1 N3 91.9(3) . 2_656
O5 Mg1 N3 87.3(3) . 2_656
O7 Mg1 N3 86.7(3) 2_655 2_656
N4 Mg1 N3 178.5(4) . 2_656
O2 Mg2 O6 179.2(3) 1_655 .
O2 Mg2 O8 88.5(3) 1_655 2_655
O6 Mg2 O8 90.7(3) . 2_655
O2 Mg2 O4 93.9(3) 1_655 1_655
O6 Mg2 O4 86.9(3) . 1_655
O8 Mg2 O4 177.5(4) 2_655 1_655
O2 Mg2 N1 90.9(3) 1_655 2_645
O6 Mg2 N1 89.1(3) . 2_645
O8 Mg2 N1 88.2(3) 2_655 2_645
O4 Mg2 N1 91.2(3) 1_655 2_645
O2 Mg2 N2 88.2(3) 1_655 2_656
O6 Mg2 N2 91.8(3) . 2_656
O8 Mg2 N2 91.8(3) 2_655 2_656
O4 Mg2 N2 88.8(3) 1_655 2_656
N1 Mg2 N2 179.1(4) 2_645 2_656
C1 O1 Mg1 154.9(6) . .
C1 O2 Mg2 147.8(7) . 1_455
C7 O3 Mg1 144.8(7) . .
C7 O4 Mg2 150.2(7) . 1_455
C13 O5 Mg1 150.1(7) . .
C13 O6 Mg2 147.3(7) . .
C19 O7 Mg1 146.0(7) . 2_645
C19 O8 Mg2 145.8(6) . 2_645
C6 N1 C4 117.4(8) . .
C6 N1 Mg2 121.1(6) . 2_655
C4 N1 Mg2 121.5(6) . 2_655
C10 N2 C12 115.5(8) . .
C10 N2 Mg2 123.4(5) . 2_646
C12 N2 Mg2 121.1(6) . 2_646
C16 N3 C18 115.1(8) . .
C16 N3 Mg1 124.7(6) . 2_646
C18 N3 Mg1 120.3(7) . 2_646
C22 N4 C24 118.3(9) . .
C22 N4 Mg1 119.9(7) . .
C24 N4 Mg1 121.8(6) . .
O2 C1 O1 124.7(10) . .
O2 C1 C2 117.4(9) . .
O1 C1 C2 118.0(7) . .
C5 C2 C3 116.8(9) . .
C5 C2 C1 122.9(8) . .
C3 C2 C1 120.3(7) . .
C4 C3 C2 120.0(7) . .
C4 C3 H3A 120.0 . .
C2 C3 H3A 120.0 . .
N1 C4 C3 122.4(8) . .
N1 C4 H4A 118.8 . .
C3 C4 H4A 118.8 . .
C6 C5 C2 118.8(8) . .
C6 C5 H5A 120.6 . .
C2 C5 H5A 120.6 . .
N1 C6 C5 124.6(7) . .
N1 C6 H6A 117.7 . .
C5 C6 H6A 117.7 . .
O4 C7 O3 128.4(9) . .
O4 C7 C8 118.3(7) . .
O3 C7 C8 113.3(8) . .
C11 C8 C9 118.3(9) . .
C11 C8 C7 122.4(7) . .
C9 C8 C7 119.2(8) . .
C8 C9 C10 118.2(8) . .
C8 C9 H9A 120.9 . .
C10 C9 H9A 120.9 . .
N2 C10 C9 124.4(7) . .
N2 C10 H10A 117.8 . .
C9 C10 H10A 117.8 . .
C8 C11 C12 119.9(7) . .
C8 C11 H11A 120.1 . .
C12 C11 H11A 120.1 . .
N2 C12 C11 123.6(8) . .
N2 C12 H12A 118.2 . .
C11 C12 H12A 118.2 . .
O5 C13 O6 129.0(9) . .
O5 C13 C14 117.4(7) . .
O6 C13 C14 113.6(8) . .
C15 C14 C17 117.4(9) . .
C15 C14 C13 121.7(9) . .
C17 C14 C13 120.7(7) . .
C14 C15 C16 120.0(9) . .
C14 C15 H15A 120.0 . .
C16 C15 H15A 120.0 . .
N3 C16 C15 124.1(8) . .
N3 C16 H16A 117.9 . .
C15 C16 H16A 117.9 . .
C18 C17 C14 119.6(7) . .
C18 C17 H17A 120.2 . .
C14 C17 H17A 120.2 . .
C17 C18 N3 123.5(8) . .
C17 C18 H18A 118.2 . .
N3 C18 H18A 118.2 . .
O7 C19 O8 125.2(10) . .
O7 C19 C20 116.4(9) . .
O8 C19 C20 118.4(7) . .
C23 C20 C21 116.5(9) . .
C23 C20 C19 122.4(9) . .
C21 C20 C19 121.0(8) . .
C20 C21 C22 119.1(8) . .
C20 C21 H21A 120.4 . .
C22 C21 H21A 120.4 . .
N4 C22 C21 123.0(9) . .
N4 C22 H22A 118.5 . .
C21 C22 H22A 118.5 . .
C20 C23 C24 120.8(9) . .
C20 C23 H23A 119.6 . .
C24 C23 H23A 119.6 . .
N4 C24 C23 122.4(7) . .
N4 C24 H24A 118.8 . .
C23 C24 H24A 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 2.013(6) .
Mg1 O3 2.036(7) .
Mg1 O5 2.067(7) .
Mg1 O7 2.075(7) 2_655
Mg1 N4 2.217(10) .
Mg1 N3 2.234(10) 2_656
Mg2 O2 2.039(7) 1_655
Mg2 O6 2.061(7) .
Mg2 O8 2.062(6) 2_655
Mg2 O4 2.093(7) 1_655
Mg2 N1 2.178(10) 2_645
Mg2 N2 2.227(10) 2_656
O1 C1 1.267(11) .
O2 C1 1.265(10) .
O2 Mg2 2.039(7) 1_455
O3 C7 1.255(9) .
O4 C7 1.213(11) .
O4 Mg2 2.093(7) 1_455
O5 C13 1.224(11) .
O6 C13 1.237(9) .
O7 C19 1.254(10) .
O7 Mg1 2.075(7) 2_645
O8 C19 1.271(12) .
O8 Mg2 2.062(6) 2_645
N1 C6 1.332(11) .
N1 C4 1.340(11) .
N1 Mg2 2.178(10) 2_655
N2 C10 1.344(12) .
N2 C12 1.351(10) .
N2 Mg2 2.227(10) 2_646
N3 C16 1.306(14) .
N3 C18 1.393(11) .
N3 Mg1 2.234(10) 2_646
N4 C22 1.314(11) .
N4 C24 1.315(14) .
C1 C2 1.495(14) .
C2 C5 1.391(11) .
C2 C3 1.416(12) .
C3 C4 1.371(11) .
C3 H3A 0.9300 .
C4 H4A 0.9300 .
C5 C6 1.370(12) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C8 1.519(12) .
C8 C11 1.363(12) .
C8 C9 1.393(11) .
C9 C10 1.394(11) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.386(11) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.520(13) .
C14 C15 1.342(11) .
C14 C17 1.401(14) .
C15 C16 1.395(11) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C18 1.341(12) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.497(14) .
C20 C23 1.367(11) .
C20 C21 1.390(15) .
C21 C22 1.403(12) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 C24 1.393(11) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
