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###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Poly[(μ₆-benzene-1,3,5-tricarboxylato-κ⁶O¹:O^1'^:
O³:O^3'^:O⁵:O^5'^)tris(N,N-
dimethylformamide-κO)tris(μ₃-formato-κ²O:O')
trimagnesium(II)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C7 H9 Mg N O5'
_chemical_formula_sum     'C7 H9 Mg N O5'
_chemical_formula_iupac     '[Mg3 (C H O2)3 (C9 H3 O6) (C3 H7 N O)3]'
_chemical_formula_weight     211.46
_chemical_melting_point     ?
_symmetry_cell_setting     trigonal
_symmetry_space_group_name_H-M     'P -3'
_symmetry_space_group_name_hall     '-P 3'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-y, x-y, z'
    '-x+y, -x, z'
    '-x, -y, -z'
    'y, -x+y, -z'
    'x-y, x, -z'
_cell_length_a     13.9739(2)
_cell_length_b     13.9739(2)
_cell_length_c     8.11880(10)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     120.00
_cell_volume     1372.96(3)
_cell_formula_units_Z     6
_cell_measurement_reflns_used     9292
_cell_measurement_theta_min     2.9154
_cell_measurement_theta_max     28.2536
_cell_measurement_temperature     295(2)
_exptl_crystal_description     columnar
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.25
_exptl_crystal_size_min     0.15
_exptl_crystal_density_diffrn     1.535
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     660
_exptl_absorpt_coefficient_mu     0.189
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2001)'
_exptl_absorpt_correction_T_min     0.9542
_exptl_absorpt_correction_T_max     0.9722
_diffrn_ambient_temperature     295(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     8.3333
_diffrn_reflns_number     12089
_diffrn_reflns_av_R_equivalents     0.0321
_diffrn_reflns_av_sigmaI/netI     0.0221
_diffrn_reflns_theta_min     1.68
_diffrn_reflns_theta_max     28.25
_diffrn_reflns_theta_full     28.25
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -18
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     -17
_diffrn_reflns_limit_k_max     18
_diffrn_reflns_limit_l_min     -10
_diffrn_reflns_limit_l_max     10
_reflns_number_total     2278
_reflns_number_gt     2212
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0793
_refine_ls_R_factor_gt     0.0780
_refine_ls_wR_factor_gt     0.2136
_refine_ls_wR_factor_ref     0.2140
_refine_ls_goodness_of_fit_ref     1.396
_refine_ls_restrained_S_all     1.396
_refine_ls_number_reflns     2278
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0309P)²+6.1850P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.471
_refine_diff_density_min     -0.346
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'APEX2 (Bruker, 2007)'
_computing_cell_refinement     'SAINT (Bruker, 2007)'
_computing_data_reduction     'SAINT (Bruker, 2007)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
                     'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
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 0.77826(11) 0.01439(11) 0.39889(18) 0.0184(3) Uani d . 1 . .
    O O1 0.7487(3) 0.1240(2) 0.5146(4) 0.0261(7) Uani d . 1 . .
    O O2 0.9488(2) 0.1369(2) 0.3855(4) 0.0220(6) Uani d . 1 . .
    O O3 0.6145(2) -0.1017(2) 0.4220(4) 0.0256(7) Uani d . 1 . .
    O O1S 0.7459(3) 0.0733(3) 0.1779(4) 0.0327(8) Uani d . 1 . .
    C C2 0.7301(3) 0.2815(3) 0.5313(5) 0.0181(8) Uani d . 1 . .
    C C3 0.6154(3) 0.2191(3) 0.5310(5) 0.0188(8) Uani d . 1 . .
    H H3 0.5809 0.1423 0.5307 0.023 Uiso calc R 1 . .
    C C4 1.0034(3) 0.1485(3) 0.2561(5) 0.0223(8) Uani d . 1 . .
    H H4A 0.9631 0.1231 0.1590 0.027 Uiso calc R 1 . .
    C C1 0.7986(3) 0.2259(3) 0.5408(5) 0.0190(8) Uani d . 1 . .
    N N1S 0.6441(4) 0.0408(4) -0.0535(5) 0.0363(10) Uani d . 1 . .
    C C1S 0.6876(4) 0.0111(4) 0.0655(6) 0.0328(10) Uani d . 1 . .
    H H1S 0.6738 -0.0612 0.0656 0.039 Uiso calc R 1 . .
    C C2S 0.5833(5) -0.0326(6) -0.1892(7) 0.0506(16) Uani d . 1 . .
    H H2S1 0.5853 -0.1000 -0.1790 0.076 Uiso calc R 1 . .
    H H2S2 0.6165 0.0025 -0.2918 0.076 Uiso calc R 1 . .
    H H2S3 0.5079 -0.0488 -0.1864 0.076 Uiso calc R 1 . .
    C C3S 0.6642(6) 0.1535(6) -0.0614(8) 0.0498(15) Uani d . 1 . .
    H H3S1 0.6850 0.1869 0.0456 0.075 Uiso calc R 1 . .
    H H3S2 0.5982 0.1525 -0.0968 0.075 Uiso calc R 1 . .
    H H3S3 0.7227 0.1954 -0.1383 0.075 Uiso calc R 1 . .
    O O4 1.1048(3) 0.1900(3) 0.2443(4) 0.0261(7) Uani d . 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Mg1 0.0125(6) 0.0126(6) 0.0301(7) 0.0064(5) 0.0002(5) 0.0000(5)
    O1 0.0203(14) 0.0149(14) 0.0459(19) 0.0108(12) 0.0012(13) -0.0037(13)
    O2 0.0148(13) 0.0184(14) 0.0301(16) 0.0063(11) 0.0005(11) -0.0004(11)
    O3 0.0123(13) 0.0136(13) 0.0477(19) 0.0041(11) 0.0005(12) 0.0017(13)
    O1S 0.0328(18) 0.0305(17) 0.0361(18) 0.0169(15) -0.0057(14) 0.0031(14)
    C2 0.0127(17) 0.0148(17) 0.029(2) 0.0085(14) -0.0008(14) -0.0002(14)
    C3 0.0139(17) 0.0114(16) 0.030(2) 0.0056(14) -0.0003(14) -0.0002(14)
    C4 0.0185(19) 0.0194(19) 0.027(2) 0.0081(16) -0.0016(15) 0.0009(15)
    C1 0.0179(18) 0.0160(17) 0.027(2) 0.0112(15) 0.0021(15) -0.0001(15)
    N1S 0.033(2) 0.044(3) 0.032(2) 0.019(2) -0.0002(17) 0.0045(19)
    C1S 0.028(2) 0.033(2) 0.039(3) 0.016(2) 0.003(2) 0.006(2)
    C2S 0.039(3) 0.067(4) 0.034(3) 0.018(3) -0.001(2) -0.001(3)
    C3S 0.064(4) 0.054(4) 0.044(3) 0.039(3) -0.005(3) 0.010(3)
    O4 0.0182(14) 0.0281(16) 0.0316(17) 0.0112(13) 0.0011(12) 0.0005(13)
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 O1 . 2.008(3) y
    Mg1 O2 . 2.132(3) y
    Mg1 O2 6_546 2.135(3) y
    Mg1 O3 . 2.047(3) y
    Mg1 O4 2_645 2.080(3) y
    Mg1 O1S . 2.115(4) y
    O1 C1 . 1.251(5) ?
    O2 C4 . 1.260(5) ?
    O3 C1 6_546 1.248(5) ?
    O1S C1S . 1.243(6) ?
    C2 C3 . 1.390(5) ?
    C2 C3 2_655 1.392(5) ?
    C2 C1 . 1.507(5) ?
    C3 C2 3_665 1.392(5) ?
    C3 H3 . 0.9300 ?
    C4 O4 . 1.238(5) ?
    C4 H4A . 0.9300 ?
    C1 O3 5_666 1.248(5) ?
    N1S C1S . 1.314(6) ?
    N1S C3S . 1.456(8) ?
    N1S C2S . 1.455(7) ?
    C1S H1S . 0.9300 ?
    C2S H2S1 . 0.9600 ?
    C2S H2S2 . 0.9600 ?
    C2S H2S3 . 0.9600 ?
    C3S H3S1 . 0.9600 ?
    C3S H3S2 . 0.9600 ?
    C3S H3S3 . 0.9600 ?
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
    O1 Mg1 O3 . . 89.26(13) ?
    O1 Mg1 O4 . 2_645 170.66(15) ?
    O3 Mg1 O4 . 2_645 93.03(14) ?
    O1 Mg1 O1S . . 86.23(15) ?
    O3 Mg1 O1S . . 90.84(15) ?
    O4 Mg1 O1S 2_645 . 84.69(14) ?
    O1 Mg1 O2 . . 89.14(13) ?
    O3 Mg1 O2 . . 177.59(15) ?
    O4 Mg1 O2 2_645 . 88.83(13) ?
    O1S Mg1 O2 . . 90.85(14) ?
    O1 Mg1 O2 . 6_546 96.73(14) ?
    O3 Mg1 O2 . 6_546 89.05(13) ?
    O4 Mg1 O2 2_645 6_546 92.36(13) ?
    O1S Mg1 O2 . 6_546 177.04(15) ?
    O2 Mg1 O2 . 6_546 89.35(15) ?
    O1 Mg1 Mg1 . 6_546 123.18(13) ?
    O3 Mg1 Mg1 . 6_546 72.76(10) ?
    O4 Mg1 Mg1 2_645 6_546 66.10(9) ?
    O1S Mg1 Mg1 . 6_546 144.98(12) ?
    O2 Mg1 Mg1 . 6_546 106.68(9) ?
    O2 Mg1 Mg1 6_546 6_546 32.42(8) ?
    O1 Mg1 Mg1 . 5_666 65.14(11) ?
    O3 Mg1 Mg1 . 5_666 145.14(13) ?
    O4 Mg1 Mg1 2_645 5_666 116.15(10) ?
    O1S Mg1 Mg1 . 5_666 109.51(11) ?
    O2 Mg1 Mg1 . 5_666 32.48(8) ?
    O2 Mg1 Mg1 6_546 5_666 72.03(9) ?
    Mg1 Mg1 Mg1 6_546 5_666 100.84(5) ?
    C1 O1 Mg1 . . 137.5(3) ?
    C4 O2 Mg1 . . 120.5(3) ?
    C4 O2 Mg1 . 5_666 124.4(3) ?
    Mg1 O2 Mg1 . 5_666 115.10(14) ?
    C1 O3 Mg1 6_546 . 128.3(3) ?
    C1S O1S Mg1 . . 122.9(3) ?
    C3 C2 C3 . 2_655 119.2(4) ?
    C3 C2 C1 . . 120.4(4) ?
    C3 C2 C1 2_655 . 120.3(3) ?
    C2 C3 C2 . 3_665 120.8(4) ?
    C2 C3 H3 . . 119.6 ?
    C2 C3 H3 3_665 . 119.6 ?
    O4 C4 O2 . . 127.0(4) ?
    O4 C4 H4A . . 116.5 ?
    O2 C4 H4A . . 116.5 ?
    O3 C1 O1 5_666 . 125.8(4) ?
    O3 C1 C2 5_666 . 118.0(3) ?
    O1 C1 C2 . . 116.2(4) ?
    C1S N1S C3S . . 120.3(5) ?
    C1S N1S C2S . . 122.2(5) ?
    C3S N1S C2S . . 117.3(5) ?
    O1S C1S N1S . . 124.4(5) ?
    O1S C1S H1S . . 117.8 ?
    N1S C1S H1S . . 117.8 ?
    N1S C2S H2S1 . . 109.5 ?
    N1S C2S H2S2 . . 109.5 ?
    H2S1 C2S H2S2 . . 109.5 ?
    N1S C2S H2S3 . . 109.5 ?
    H2S1 C2S H2S3 . . 109.5 ?
    H2S2 C2S H2S3 . . 109.5 ?
    N1S C3S H3S1 . . 109.5 ?
    N1S C3S H3S2 . . 109.5 ?
    H3S1 C3S H3S2 . . 109.5 ?
    N1S C3S H3S3 . . 109.5 ?
    H3S1 C3S H3S3 . . 109.5 ?
    H3S2 C3S H3S3 . . 109.5 ?
    C4 O4 Mg1 . 3_765 137.3(3) ?
data_global
_journal_date_recd_electronic     2010-08-21
_journal_date_accepted     2010-09-07
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue     10
_journal_page_first     m1289
_journal_page_last     m1289
_journal_paper_category     QM
_journal_coeditor_code     HY2348
_publ_contact_author_name     'Chia-Her Lin'
_publ_contact_author_address
; Department of Chemistry
  Chung-Yuan Christian University
  Chung-Li 320
  Taiwan
;
_publ_contact_author_email     chiaher@cycu.edu.tw
_publ_contact_author_fax     '886 3 265 3399'
_publ_contact_author_phone     '886 3 265 3315'
_publ_section_title
;\
Poly[(μ₆-benzene-1,3,5-tricarboxylato-κ⁶O¹:O^1'^:\
O³:O^3'^:O⁵:O^5'^)tris(N,N-\
dimethylformamide-κO)tris(μ₃-formato-κ²O:O')\
trimagnesium(II)]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Chun-Ting Yeh' .
; Department of Chemistry
  Chung-Yuan Christian University
  Chung-Li 320
  Taiwan
;
    'Hsin-Kuan Liu' .
; Department of Chemistry
  Chung-Yuan Christian University
  Chung-Li 320
  Taiwan
;
    'Chia-Jing Lin' .
; Department of Chemistry
  Chung-Yuan Christian University
  Chung-Li 320
  Taiwan
;
    'Chia-Her Lin' .
; Department of Chemistry
  Chung-Yuan Christian University
  Chung-Li 320
  Taiwan
;
