#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/27/1512768.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_1512768
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            'C15 H18 Mg N2 O8'
_chemical_formula_weight         378.62
_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    298(2)
_cell_volume                     3422.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0218
_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    0.114
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.9705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plates'
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2169
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0993P)²+0.6876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1834
_reflns_number_gt                1501
_reflns_number_total             2182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-452-458-1.cif
_cod_data_source_block           shelxl
_cod_database_code               1512768
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 0.34580(6) 0.01295(6) 0.7500 0.0513(4) Uani 1 2 d SU . .
O1 O 0.41773(13) 0.16002(13) 0.7500 0.0606(8) Uani 1 2 d SU . .
C9 C 0.09414(19) 0.06334(19) 0.7500 0.0506(9) Uani 1 2 d SU . .
H9 H 0.1576 0.1062 0.7500 0.061 Uiso 1 2 calc SR . .
O2 O 0.49342(14) 0.08421(13) 0.7500 0.0638(8) Uani 1 2 d SU . .
O3 O 0.32710(15) -0.11762(13) 0.7500 0.0769(9) Uani 1 2 d SU . .
O6 O 0.10016(15) -0.14959(15) 0.7500 0.1014(13) Uani 1 2 d SU . .
C2 C 0.58318(18) 0.24953(17) 0.7500 0.0419(8) Uani 1 2 d SU . .
C5 C 0.30258(19) -0.26971(18) 0.7500 0.0437(8) Uani 1 2 d SU . .
C3 C 0.66707(19) 0.25096(18) 0.7500 0.0446(8) Uani 1 2 d SU . .
H3 H 0.6673 0.1950 0.7500 0.053 Uiso 1 2 calc SR . .
C8 C 0.06366(18) -0.03035(19) 0.7500 0.0495(9) Uani 1 2 d SU . .
O4 O 0.18399(16) -0.23345(15) 0.7500 0.0960(12) Uani 1 2 d SU . .
C6 C 0.39688(18) -0.23943(18) 0.7500 0.0463(9) Uani 1 2 d SU . .
H6 H 0.4397 -0.1760 0.7500 0.056 Uiso 1 2 calc SR . .
O5 O 0.21552(14) -0.00652(15) 0.7500 0.0867(11) Uani 1 2 d SU . .
C1 C 0.49303(19) 0.15923(19) 0.7500 0.0485(9) Uani 1 2 d SU . .
C7 C 0.1331(2) -0.06335(19) 0.7500 0.0600(11) Uani 1 2 d SU . .
C4 C 0.27063(19) -0.19999(19) 0.7500 0.0515(10) Uani 1 2 d SU . .
O1D O 0.3409(3) 0.0063(2) 0.8914(3) 0.1106(10) Uani 1 1 d U . .
N1D N 0.3239(5) -0.0285(3) 1.0403(3) 0.1383(16) Uani 1 1 d U . .
C2D C 0.4073(7) 0.0085(6) 1.1002(7) 0.230(3) Uani 1 1 d U A .
H2D1 H 0.3887 -0.0105 1.1635 0.345 Uiso 1 1 calc R . .
H2D2 H 0.4408 0.0752 1.0968 0.345 Uiso 1 1 calc R . .
H2D3 H 0.4465 -0.0151 1.0793 0.345 Uiso 1 1 calc R . .
C3D C 0.2414(7) -0.0886(7) 1.0940(9) 0.292(6) Uani 1 1 d U A .
H3D1 H 0.2580 -0.0871 1.1583 0.437 Uiso 1 1 calc R . .
H3D2 H 0.2141 -0.1511 1.0710 0.437 Uiso 1 1 calc R . .
H3D3 H 0.1974 -0.0673 1.0883 0.437 Uiso 1 1 calc R . .
C1D C 0.3006(7) -0.0282(6) 0.9533(7) 0.090(3) Uiso 0.536(13) 1 d P A 1
H1D H 0.2371 -0.0647 0.9422 0.108 Uiso 0.536(13) 1 calc PR A 1
C1D' C 0.3699(8) 0.0115(6) 0.9526(8) 0.087(3) Uiso 0.464(13) 1 d P A 2
H1D' H 0.4345 0.0463 0.9543 0.104 Uiso 0.464(13) 1 calc PR A 2
H1 H 0.1587 -0.1874 0.7500 0.050 Uiso 1 2 d S . .
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 104.43(9) . .
O5 Mg1 O1D 88.88(11) . 8_557
O3 Mg1 O1D 87.79(7) . 8_557
O5 Mg1 O1D 88.88(11) . .
O3 Mg1 O1D 87.79(7) . .
O1D Mg1 O1D 174.4(2) 8_557 .
O5 Mg1 O1 97.24(9) . .
O3 Mg1 O1 158.33(9) . .
O1D Mg1 O1 92.69(8) 8_557 .
O1D Mg1 O1 92.68(8) . .
O5 Mg1 O2 159.11(9) . .
O3 Mg1 O2 96.46(9) . .
O1D Mg1 O2 91.96(12) 8_557 .
O1D Mg1 O2 91.96(12) . .
O1 Mg1 O2 61.86(8) . .
O5 Mg1 C1 128.28(10) . .
O3 Mg1 C1 127.29(10) . .
O1D Mg1 C1 92.71(11) 8_557 .
O1D Mg1 C1 92.70(11) . .
O1 Mg1 C1 31.04(8) . .
O2 Mg1 C1 30.82(8) . .
C1 O1 Mg1 88.77(16) . .
C8 C9 C8 120.0(3) . 3
C1 O2 Mg1 88.60(16) . .
C4 O3 Mg1 145.5(2) . .
C3 C2 C3 118.7(3) 4_665 .
C3 C2 C1 120.5(2) 4_665 .
C3 C2 C1 120.8(2) . .
C6 C5 C6 119.6(3) 3_545 .
C6 C5 C4 120.9(2) 3_545 .
C6 C5 C4 119.6(2) . .
C2 C3 C2 121.3(3) 3_655 .
C9 C8 C9 120.0(3) . 4
C9 C8 C7 119.8(2) . .
C9 C8 C7 120.2(2) 4 .
C5 C6 C5 120.4(3) 4_655 .
C7 O5 Mg1 145.6(2) . .
O2 C1 O1 120.8(2) . .
O2 C1 C2 119.8(2) . .
O1 C1 C2 119.4(2) . .
O2 C1 Mg1 60.58(14) . .
O1 C1 Mg1 60.19(14) . .
C2 C1 Mg1 179.60(19) . .
O5 C7 O6 124.6(3) . .
O5 C7 C8 119.3(3) . .
O6 C7 C8 116.1(2) . .
O3 C4 O4 124.6(3) . .
O3 C4 C5 120.0(2) . .
O4 C4 C5 115.4(2) . .
C1D' O1D C1D 57.4(6) . .
C1D' O1D Mg1 151.8(7) . .
C1D O1D Mg1 147.4(6) . .
C1D N1D C1D' 42.1(5) . .
C1D N1D C3D 109.3(8) . .
C1D' N1D C3D 151.3(8) . .
C1D N1D C2D 140.5(8) . .
C1D' N1D C2D 98.4(7) . .
C3D N1D C2D 110.1(7) . .
O1D C1D N1D 132.7(9) . .
O1D C1D' N1D 127.8(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O5 2.020(2) .
Mg1 O3 2.030(2) .
Mg1 O1D 2.032(4) 8_557
Mg1 O1D 2.032(4) .
Mg1 O1 2.114(2) .
Mg1 O2 2.122(2) .
Mg1 C1 2.436(3) .
O1 C1 1.256(3) .
C9 C8 1.374(4) .
C9 C8 1.385(4) 3
O2 C1 1.248(3) .
O3 C4 1.211(3) .
O6 C7 1.251(4) .
C2 C3 1.378(4) 4_665
C2 C3 1.380(4) .
C2 C1 1.497(4) .
C5 C6 1.377(4) 3_545
C5 C6 1.384(4) .
C5 C4 1.494(4) .
C3 C2 1.378(4) 3_655
C8 C9 1.385(4) 4
C8 C7 1.503(4) .
O4 C4 1.256(4) .
C6 C5 1.377(4) 4_655
O5 C7 1.212(3) .
O1D C1D' 0.984(10) .
O1D C1D 1.087(10) .
N1D C1D 1.308(10) .
N1D C1D' 1.450(12) .
N1D C3D 1.448(10) .
N1D C2D 1.476(10) .
