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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/27/1512769.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_1512769
loop_
_publ_author_name
'Paul J. Calderone'
'Debasis Banerjee'
'Anna M. Plonka'
'Sun Jin Kim'
'John B. Parise'
_publ_section_title
;
 Temperature dependent structure formation and photoluminescence studies
 of a series of magnesium-based coordination networks
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              452
_journal_page_last               458
_journal_paper_doi               10.1016/j.ica.2012.08.033
_journal_volume                  394
_journal_year                    2013
_chemical_formula_sum            'C18.67 H21 Mg N3 O8'
_chemical_formula_weight         439.69
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.5956(4)
_cell_length_b                   16.5956(4)
_cell_length_c                   14.3508(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3422.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17186
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.75
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_correction_T_min  0.9635
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Hexagonal Plates'
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2169
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1087P)²+1.6525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.2071
_reflns_number_gt                1453
_reflns_number_total             2169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-452-458-2.cif
_cod_data_source_block           mgbtc33
_cod_database_code               1512769
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, x, z+1/2'
'y, -x+y, z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, -x, -z-1/2'
'-y, x-y, -z-1/2'
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 0.34586(7) 0.01306(7) 0.7500 0.0516(5) Uani 1 2 d S . .
O1 O 0.41783(16) 0.16003(16) 0.7500 0.0610(9) Uani 1 2 d S . .
C9 C 0.0941(2) 0.0633(2) 0.7500 0.0518(11) Uani 1 2 d S . .
H9 H 0.1575 0.1061 0.7500 0.062 Uiso 1 2 calc SR . .
O2 O 0.49340(17) 0.08425(16) 0.7500 0.0636(10) Uani 1 2 d S . .
O3 O 0.32722(18) -0.11767(16) 0.7500 0.0778(12) Uani 1 2 d S . .
O6 O 0.10053(19) -0.14938(18) 0.7500 0.1012(16) Uani 1 2 d S . .
C2 C 0.5831(2) 0.2497(2) 0.7500 0.0429(10) Uani 1 2 d S . .
C5 C 0.3024(2) -0.2697(2) 0.7500 0.0451(10) Uani 1 2 d S . .
C3 C 0.6670(2) 0.2507(2) 0.7500 0.0455(10) Uani 1 2 d S . .
H3 H 0.6672 0.1948 0.7500 0.055 Uiso 1 2 calc SR . .
C8 C 0.0636(2) -0.0304(2) 0.7500 0.0504(11) Uani 1 2 d S . .
O4 O 0.18384(19) -0.23324(19) 0.7500 0.0944(15) Uani 1 2 d S . .
C6 C 0.3970(2) -0.2392(2) 0.7500 0.0468(11) Uani 1 2 d S . .
H6 H 0.4397 -0.1758 0.7500 0.056 Uiso 1 2 calc SR . .
O5 O 0.21560(17) -0.00663(18) 0.7500 0.0883(14) Uani 1 2 d S . .
C1 C 0.4929(2) 0.1592(2) 0.7500 0.0495(11) Uani 1 2 d S . .
C7 C 0.1333(2) -0.0635(2) 0.7500 0.0605(13) Uani 1 2 d S . .
C4 C 0.2707(2) -0.1998(2) 0.7500 0.0521(12) Uani 1 2 d S . .
O1D O 0.3411(3) 0.0065(2) 0.8921(3) 0.1103(12) Uani 1 1 d . . .
N1D N 0.3234(6) -0.0287(4) 1.0411(4) 0.137(2) Uani 1 1 d . . .
C2D C 0.4041(8) 0.0070(7) 1.0999(9) 0.231(4) Uani 1 1 d . A .
H2D1 H 0.3850 -0.0122 1.1631 0.346 Uiso 1 1 calc R . .
H2D2 H 0.4378 0.0737 1.0968 0.346 Uiso 1 1 calc R . .
H2D3 H 0.4433 -0.0166 1.0793 0.346 Uiso 1 1 calc R . .
C3D C 0.2410(9) -0.0867(9) 1.0961(12) 0.298(7) Uani 1 1 d . A .
H3D1 H 0.2582 -0.0847 1.1602 0.447 Uiso 1 1 calc R . .
H3D2 H 0.2122 -0.1496 1.0738 0.447 Uiso 1 1 calc R . .
H3D3 H 0.1981 -0.0641 1.0905 0.447 Uiso 1 1 calc R . .
C1D C 0.3006(8) -0.0285(7) 0.9526(9) 0.104(4) Uiso 0.605(19) 1 d P A 1
C1D' C 0.3718(9) 0.0124(8) 0.9544(11) 0.074(5) Uiso 0.395(19) 1 d P A 2
N2D N 0.3333 0.6667 0.5010(12) 0.223(7) Uiso 0.99 3 d SP . .
N3D N 0.0000 0.0000 0.5000 0.254(13) Uani 0.99 6 d SP . .
C6D C 0.112(3) 0.027(8) 0.5002(18) 0.345(18) Uani 0.87(4) 1 d P . .
C4D C 0.3588 0.7782 0.5008 0.151(15) Uiso 0.23(3) 1 d P B 3
H4D1 H 0.4250 0.8183 0.5038 0.226 Uiso 0.23(3) 1 calc PR B 3
H4D2 H 0.3304 0.7893 0.5539 0.226 Uiso 0.23(3) 1 calc PR B 3
H4D3 H 0.3354 0.7907 0.4448 0.226 Uiso 0.23(3) 1 calc PR B 3
C5D C 0.4250(15) 0.7451(14) 0.5031(7) 0.36(2) Uani 0.77(3) 1 d PU B 4
H5D1 H 0.4217 0.8012 0.5048 0.535 Uiso 0.77(3) 1 calc PR B 4
H5D2 H 0.4583 0.7451 0.4484 0.535 Uiso 0.77(3) 1 calc PR B 4
H5D3 H 0.4569 0.7420 0.5576 0.535 Uiso 0.77(3) 1 calc PR B 4
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'
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'
N N 0.0061 0.0033 '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
O5 Mg1 O3 104.37(11) . .
O5 Mg1 O1D 88.96(14) . 8_557
O3 Mg1 O1D 87.82(9) . 8_557
O5 Mg1 O1D 88.96(14) . .
O3 Mg1 O1D 87.82(9) . .
O1D Mg1 O1D 174.5(2) 8_557 .
O5 Mg1 O1 97.37(11) . .
O3 Mg1 O1 158.26(11) . .
O1D Mg1 O1 92.63(11) 8_557 .
O1D Mg1 O1 92.63(11) . .
O5 Mg1 O2 159.21(11) . .
O3 Mg1 O2 96.42(11) . .
O1D Mg1 O2 91.87(14) 8_557 .
O1D Mg1 O2 91.87(14) . .
O1 Mg1 O2 61.84(9) . .
O5 Mg1 C1 128.34(12) . .
O3 Mg1 C1 127.30(12) . .
O1D Mg1 C1 92.62(14) 8_557 .
O1D Mg1 C1 92.62(14) . .
O1 Mg1 C1 30.96(10) . .
O2 Mg1 C1 30.88(10) . .
C1 O1 Mg1 88.79(19) . .
C8 C9 C8 120.0(3) . 3
C1 O2 Mg1 88.50(19) . .
C4 O3 Mg1 145.3(2) . .
C3 C2 C3 119.0(3) 4_665 .
C3 C2 C1 120.4(3) 4_665 .
C3 C2 C1 120.6(3) . .
C6 C5 C6 119.7(3) 3_545 .
C6 C5 C4 121.0(3) 3_545 .
C6 C5 C4 119.3(3) . .
C2 C3 C2 121.0(3) 3_655 .
C9 C8 C9 120.0(3) . 4
C9 C8 C7 119.8(3) . .
C9 C8 C7 120.2(3) 4 .
C5 C6 C5 120.3(3) 4_655 .
C7 O5 Mg1 145.6(3) . .
O2 C1 O1 120.9(3) . .
O2 C1 C2 119.7(3) . .
O1 C1 C2 119.4(3) . .
O2 C1 Mg1 60.63(17) . .
O1 C1 Mg1 60.24(17) . .
C2 C1 Mg1 179.6(2) . .
O5 C7 O6 124.6(3) . .
O5 C7 C8 119.2(3) . .
O6 C7 C8 116.2(3) . .
O3 C4 O4 124.8(3) . .
O3 C4 C5 119.9(3) . .
O4 C4 C5 115.3(3) . .
C1D' O1D C1D 58.9(7) . .
C1D' O1D Mg1 151.2(8) . .
C1D O1D Mg1 146.5(7) . .
C1D N1D C2D 140.4(9) . .
C1D N1D C3D 110.3(10) . .
C2D N1D C3D 109.2(9) . .
C1D N1D C1D' 43.1(6) . .
C2D N1D C1D' 97.3(9) . .
C3D N1D C1D' 153.4(10) . .
O1D C1D N1D 132.4(10) . .
O1D C1D' N1D 125.5(11) . .
C5D N2D C5D 119.95(7) 3_665 .
C5D N2D C5D 119.95(7) 3_665 4_565
C5D N2D C5D 119.95(7) . 4_565
C5D N2D C4D 64.9(12) 3_665 .
C5D N2D C4D 55.1(12) . .
C5D N2D C4D 175.0(12) 4_565 .
C5D N2D C4D 55.1(12) 3_665 3_665
C5D N2D C4D 175.0(12) . 3_665
C5D N2D C4D 64.9(12) 4_565 3_665
C4D N2D C4D 120.000(5) . 3_665
C5D N2D C4D 175.0(12) 3_665 4_565
C5D N2D C4D 64.9(12) . 4_565
C5D N2D C4D 55.1(12) 4_565 4_565
C4D N2D C4D 120.000(5) . 4_565
C4D N2D C4D 120.000(5) 3_665 4_565
C6D N3D C6D 60.000(11) 4 7_556
C6D N3D C6D 120.000(9) 4 .
C6D N3D C6D 180.0(17) 7_556 .
C6D N3D C6D 60.000(12) 4 9_556
C6D N3D C6D 120.00(3) 7_556 9_556
C6D N3D C6D 60.000(9) . 9_556
C6D N3D C6D 180(3) 4 10_556
C6D N3D C6D 120.000(11) 7_556 10_556
C6D N3D C6D 60.000(11) . 10_556
C6D N3D C6D 120.000(14) 9_556 10_556
C6D N3D C6D 120.00(3) 4 3
C6D N3D C6D 60.000(10) 7_556 3
C6D N3D C6D 120.00(4) . 3
C6D N3D C6D 180.0(17) 9_556 3
C6D N3D C6D 60.000(18) 10_556 3
N3D C6D C6D 60.000(2) . 9_556
N3D C6D C6D 60.000(8) . 10_556
C6D C6D C6D 120.00(3) 9_556 10_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O5 2.018(3) .
Mg1 O3 2.032(3) .
Mg1 O1D 2.041(4) 8_557
Mg1 O1D 2.041(4) .
Mg1 O1 2.113(3) .
Mg1 O2 2.121(3) .
Mg1 C1 2.433(3) .
O1 C1 1.252(4) .
C9 C8 1.374(5) .
C9 C8 1.384(5) 3
O2 C1 1.249(4) .
O3 C4 1.208(4) .
O6 C7 1.245(4) .
C2 C3 1.378(5) 4_665
C2 C3 1.383(5) .
C2 C1 1.499(4) .
C5 C6 1.379(4) 3_545
C5 C6 1.387(5) .
C5 C4 1.496(4) .
C3 C2 1.378(5) 3_655
C8 C9 1.384(5) 4
C8 C7 1.508(4) .
O4 C4 1.259(4) .
C6 C5 1.379(4) 4_655
O5 C7 1.212(4) .
O1D C1D' 1.009(13) .
O1D C1D 1.075(12) .
N1D C1D 1.325(12) .
N1D C2D 1.436(12) .
N1D C3D 1.450(12) .
N1D C1D' 1.453(15) .
N2D C5D 1.425(18) 3_665
N2D C5D 1.425(18) .
N2D C5D 1.425(18) 4_565
N2D C4D 1.6799 .
N2D C4D 1.6799 3_665
N2D C4D 1.6799 4_565
N3D C6D 1.679(19) 4
N3D C6D 1.679(19) 7_556
N3D C6D 1.679(19) .
N3D C6D 1.679(19) 9_556
N3D C6D 1.679(19) 10_556
N3D C6D 1.679(19) 3
C6D C6D 1.679(19) 9_556
C6D C6D 1.679(19) 10_556
