#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:10:15 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180171 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/67/7106738.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_7106738
loop_
_publ_author_name
'Jian-Bin Lin'
'Rui-Biao Lin'
'Xiao-Ning Cheng'
'Jie-Peng Zhang'
'Xiao-Ming Chen'
_publ_section_title
;
 Solvent/Additive-Free Synthesis of Porous/Zeolitic Metal Azolate
 Frameworks from Metal Oxide/Hydroxide
;
_journal_name_full               Chem.Commun.
_journal_page_first              9185
_journal_paper_doi               10.1039/c1cc12763b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C26 H20 Mg N10'
_chemical_formula_weight         496.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   27.085(6)
_cell_length_b                   27.085(6)
_cell_length_c                   10.329(6)
_cell_measurement_reflns_used    207
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.4475
_cell_measurement_theta_min      2.6275
_cell_volume                     6562(4)
_computing_cell_refinement       'SAINT+ Ver. 6.22, Bruker AXS Inc., 2001.'
_computing_data_collection       'SMART Bruker AXS Inc., 1998.'
_computing_data_reduction        'SAINT+ Ver. 6.22, Bruker AXS Inc., 2001.'
_computing_molecular_graphics    'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex CCd'
_diffrn_measurement_method       'ω scan'
_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  0.1481
_diffrn_reflns_av_sigmaI/netI    0.2633
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8142
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9908
_exptl_absorpt_correction_T_min  0.9818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2322
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.2207
_refine_ls_R_factor_gt           0.0751
_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)+(0.0237P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                803
_reflns_number_total             2572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12763b.txt
_cod_data_source_block           compound_MAF-27
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7106738
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.1667 0.3333 -0.1667 0.0398(8) Uani 1 2 d S . .
C1 C 0.1660(3) 0.2200(3) -0.0766(6) 0.062(2) Uani 1 1 d . . .
H1A H 0.1794 0.2200 -0.1595 0.075 Uiso 1 1 calc R . .
C2 C 0.1604(3) 0.1792(3) 0.0089(7) 0.074(2) Uani 1 1 d . . .
H2A H 0.1713 0.1529 -0.0147 0.088 Uiso 1 1 calc R . .
C3 C 0.1388(3) 0.1772(3) 0.1296(7) 0.070(2) Uani 1 1 d . . .
H3A H 0.1337 0.1487 0.1874 0.083 Uiso 1 1 calc R . .
C4 C 0.1244(2) 0.2176(3) 0.1658(6) 0.0468(17) Uani 1 1 d . . .
C5 C 0.1314(2) 0.2581(3) 0.0763(6) 0.0412(16) Uani 1 1 d . . .
C6 C 0.1195(2) 0.3059(2) 0.0994(6) 0.0371(16) Uani 1 1 d . . .
C7 C 0.1008(2) 0.3659(3) 0.1721(6) 0.0373(15) Uani 1 1 d . . .
C8 C 0.0831(2) 0.3975(3) 0.2585(6) 0.0366(15) Uani 1 1 d . . .
C9 C 0.0984(2) 0.4531(3) 0.2315(6) 0.056(2) Uani 1 1 d . . .
H9A H 0.1213 0.4716 0.1604 0.067 Uiso 1 1 calc R . .
C10 C 0.0795(2) 0.4811(2) 0.3101(6) 0.0491(18) Uani 1 1 d . . .
H10A H 0.0908 0.5188 0.2905 0.059 Uiso 1 1 calc R . .
C11 C 0.0326(2) 0.4036(3) 0.4411(6) 0.055(2) Uani 1 1 d . . .
H11A H 0.0098 0.3860 0.5129 0.067 Uiso 1 1 calc R . .
C12 C 0.0510(2) 0.3739(2) 0.3693(6) 0.0528(19) Uani 1 1 d . . .
H12A H 0.0420 0.3374 0.3948 0.063 Uiso 1 1 calc R . .
C13 C 0.1017(2) 0.2159(2) 0.2998(6) 0.066(2) Uani 1 1 d . . .
H13A H 0.0935 0.2463 0.3090 0.099 Uiso 1 1 calc R . .
H13B H 0.1297 0.2204 0.3628 0.099 Uiso 1 1 calc R . .
H13C H 0.0675 0.1801 0.3130 0.099 Uiso 1 1 calc R . .
N1 N 0.15256(18) 0.26062(19) -0.0452(4) 0.0428(13) Uani 1 1 d . . .
N2 N 0.13272(17) 0.3457(2) 0.0048(4) 0.0380(13) Uani 1 1 d . . .
N3 N 0.12148(19) 0.3858(2) 0.0531(4) 0.0412(14) Uani 1 1 d . . .
N4 N 0.09865(18) 0.31668(19) 0.2070(4) 0.0399(13) Uani 1 1 d . . .
N5 N 0.04582(19) 0.4575(2) 0.4130(4) 0.0449(14) 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'
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
N2 Mg1 N2 179.998(1) 16_554 . ?
N2 Mg1 N1 103.42(18) 16_554 . ?
N2 Mg1 N1 76.58(18) . . ?
N2 Mg1 N1 76.58(18) 16_554 16_554 ?
N2 Mg1 N1 103.43(18) . 16_554 ?
N1 Mg1 N1 179.997(1) . 16_554 ?
N2 Mg1 N5 89.73(17) 16_554 15 ?
N2 Mg1 N5 90.27(17) . 15 ?
N1 Mg1 N5 85.81(16) . 15 ?
N1 Mg1 N5 94.18(16) 16_554 15 ?
N2 Mg1 N5 90.28(17) 16_554 6_454 ?
N2 Mg1 N5 89.72(17) . 6_454 ?
N1 Mg1 N5 94.19(16) . 6_454 ?
N1 Mg1 N5 85.81(16) 16_554 6_454 ?
N5 Mg1 N5 180.0 15 6_454 ?
N1 C1 C2 122.4(6) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C1 C2 C3 119.7(7) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C2 C3 C4 120.0(7) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 118.0(6) . . ?
C5 C4 C13 122.2(6) . . ?
C3 C4 C13 119.9(6) . . ?
N1 C5 C4 122.9(6) . . ?
N1 C5 C6 111.7(6) . . ?
C4 C5 C6 125.4(6) . . ?
N4 C6 N2 113.2(5) . . ?
N4 C6 C5 127.9(6) . . ?
N2 C6 C5 118.8(5) . . ?
N3 C7 N4 116.2(5) . . ?
N3 C7 C8 120.8(6) . . ?
N4 C7 C8 122.9(5) . . ?
C9 C8 C12 116.6(6) . . ?
C9 C8 C7 120.3(6) . . ?
C12 C8 C7 123.0(6) . . ?
C10 C9 C8 119.6(6) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
N5 C10 C9 124.0(6) . . ?
N5 C10 H10A 118.0 . . ?
C9 C10 H10A 118.0 . . ?
N5 C11 C12 123.1(6) . . ?
N5 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C11 C12 C8 120.6(6) . . ?
C11 C12 H12A 119.7 . . ?
C8 C12 H12A 119.7 . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 N1 C5 117.0(5) . . ?
C1 N1 Mg1 126.2(4) . . ?
C5 N1 Mg1 116.6(4) . . ?
N3 N2 C6 107.0(5) . . ?
N3 N2 Mg1 136.7(4) . . ?
C6 N2 Mg1 116.2(4) . . ?
C7 N3 N2 103.2(5) . . ?
C6 N4 C7 100.3(5) . . ?
C10 N5 C11 116.0(5) . . ?
C10 N5 Mg1 119.3(4) . 8 ?
C11 N5 Mg1 123.3(4) . 8 ?
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 N2 2.098(5) 16_554 ?
Mg1 N2 2.098(5) . ?
Mg1 N1 2.202(5) . ?
Mg1 N1 2.202(5) 16_554 ?
Mg1 N5 2.259(4) 15 ?
Mg1 N5 2.259(4) 6_454 ?
C1 N1 1.360(6) . ?
C1 C2 1.362(8) . ?
C1 H1A 0.9300 . ?
C2 C3 1.367(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.381(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.375(7) . ?
C4 C13 1.506(7) . ?
C5 N1 1.367(6) . ?
C5 C6 1.501(7) . ?
C6 N4 1.343(6) . ?
C6 N2 1.364(6) . ?
C7 N3 1.346(6) . ?
C7 N4 1.355(6) . ?
C7 C8 1.472(7) . ?
C8 C9 1.377(7) . ?
C8 C12 1.385(7) . ?
C9 C10 1.373(7) . ?
C9 H9A 0.9300 . ?
C10 N5 1.337(6) . ?
C10 H10A 0.9300 . ?
C11 N5 1.348(6) . ?
C11 C12 1.360(6) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
N2 N3 1.362(5) . ?
N5 Mg1 2.259(4) 8 ?
