#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:25:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180038 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/32/7033272.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_7033272
loop_
_publ_author_name
'Kim, Hyo-Suk'
'George, Sheby Mary'
'Park, Bo Keun'
'Son, Seung Uk'
'Kim, Chang Gyoun'
'Chung, Taek-Mo'
_publ_section_title
;
 New heteroleptic magnesium complexes for MgO thin film application.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2103
_journal_page_last               2109
_journal_paper_doi               10.1039/c4dt03497j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C22 H42 Mg2 N2 O6'
_chemical_formula_weight         479.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-04-25 deposited with the CCDC.
2014-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                106.722(2)
_cell_angle_beta                 109.032(2)
_cell_angle_gamma                101.980(2)
_cell_formula_units_Z            1
_cell_length_a                   7.4739(2)
_cell_length_b                   10.2275(3)
_cell_length_c                   10.4806(3)
_cell_measurement_reflns_used    5449
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      3.06
_cell_volume                     683.94(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11843
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.9939
_exptl_absorpt_correction_T_min  0.9746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0496
_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)+(0.0793P)²+0.6329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                2800
_reflns_number_total             3330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03497j2.cif
_cod_data_source_block           20120509lt_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7033272--7033273.cif.
;
_cod_original_cell_volume        683.94(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7033272
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.16149(9) 0.14087(6) 0.04272(6) 0.01762(18) Uani 1 1 d .
O1 O 0.1060(2) 0.32698(14) 0.09303(14) 0.0228(3) Uani 1 1 d .
O2 O 0.44656(19) 0.24135(14) 0.19209(14) 0.0218(3) Uani 1 1 d .
O3 O 0.06676(19) 0.01305(13) 0.13325(13) 0.0194(3) Uani 1 1 d .
N1 N -0.2674(2) -0.15186(18) 0.13213(17) 0.0235(3) Uani 1 1 d .
C1 C 0.2237(3) 0.44723(19) 0.1956(2) 0.0215(4) Uani 1 1 d .
C2 C 0.4214(3) 0.4735(2) 0.2902(2) 0.0236(4) Uani 1 1 d .
H2A H 0.4929 0.5673 0.3651 0.028 Uiso 1 1 calc R
C3 C 0.5220(3) 0.3712(2) 0.2827(2) 0.0218(4) Uani 1 1 d .
C4 C 0.1410(3) 0.5710(2) 0.2141(2) 0.0300(4) Uani 1 1 d .
H4A H 0.0024 0.5374 0.1411 0.045 Uiso 1 1 calc R
H4B H 0.2232 0.6498 0.2009 0.045 Uiso 1 1 calc R
H4C H 0.1437 0.6061 0.3124 0.045 Uiso 1 1 calc R
C5 C 0.7382(3) 0.4180(2) 0.3885(2) 0.0327(5) Uani 1 1 d .
H5A H 0.7880 0.3360 0.3703 0.049 Uiso 1 1 calc R
H5B H 0.7480 0.4509 0.4889 0.049 Uiso 1 1 calc R
H5C H 0.8191 0.4973 0.3751 0.049 Uiso 1 1 calc R
C6 C 0.0864(3) 0.02836(19) 0.27522(18) 0.0196(4) Uani 1 1 d .
C7 C -0.0773(3) -0.1007(2) 0.2630(2) 0.0218(4) Uani 1 1 d .
H7A H -0.0246 -0.1820 0.2617 0.026 Uiso 1 1 calc R
H7B H -0.1055 -0.0720 0.3511 0.026 Uiso 1 1 calc R
C8 C 0.0761(4) 0.1759(2) 0.3548(2) 0.0305(5) Uani 1 1 d .
H8A H 0.1833 0.2530 0.3589 0.046 Uiso 1 1 calc R
H8B H 0.0929 0.1866 0.4544 0.046 Uiso 1 1 calc R
H8C H -0.0544 0.1827 0.3021 0.046 Uiso 1 1 calc R
C9 C 0.2898(3) 0.0200(2) 0.3633(2) 0.0294(4) Uani 1 1 d .
H9A H 0.3981 0.1004 0.3735 0.044 Uiso 1 1 calc R
H9B H 0.3022 -0.0721 0.3124 0.044 Uiso 1 1 calc R
H9C H 0.2988 0.0264 0.4605 0.044 Uiso 1 1 calc R
C10 C -0.3830(4) -0.3000(3) 0.1052(3) 0.0426(6) Uani 1 1 d .
H10A H -0.3025 -0.3632 0.0931 0.064 Uiso 1 1 calc R
H10B H -0.5069 -0.3361 0.0162 0.064 Uiso 1 1 calc R
H10C H -0.4164 -0.2990 0.1884 0.064 Uiso 1 1 calc R
C11 C -0.3892(4) -0.0576(3) 0.1503(3) 0.0418(6) Uani 1 1 d .
H11A H -0.5138 -0.0946 0.0617 0.063 Uiso 1 1 calc R
H11B H -0.3136 0.0409 0.1673 0.063 Uiso 1 1 calc R
H11C H -0.4214 -0.0563 0.2340 0.063 Uiso 1 1 calc R
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
O3 Mg1 O3 80.30(6) . 2
O3 Mg1 O1 114.06(6) . .
O3 Mg1 O1 111.18(6) 2 .
O3 Mg1 O2 99.12(6) . .
O3 Mg1 O2 156.87(6) 2 .
O1 Mg1 O2 90.33(6) . .
O3 Mg1 N1 144.70(6) . 2
O3 Mg1 N1 79.17(6) 2 2
O1 Mg1 N1 100.08(6) . 2
O2 Mg1 N1 89.05(6) . 2
O3 Mg1 Mg1 40.38(4) . 2
O3 Mg1 Mg1 39.92(4) 2 2
O1 Mg1 Mg1 120.19(5) . 2
O2 Mg1 Mg1 135.04(5) . 2
N1 Mg1 Mg1 114.07(5) 2 2
C1 O1 Mg1 126.93(12) . .
C3 O2 Mg1 126.73(12) . .
C6 O3 Mg1 135.72(11) . .
C6 O3 Mg1 121.63(11) . 2
Mg1 O3 Mg1 99.70(6) . 2
C11 N1 C10 109.10(19) . .
C11 N1 C7 111.69(16) . .
C10 N1 C7 109.02(16) . .
C11 N1 Mg1 111.13(13) . 2
C10 N1 Mg1 113.19(14) . 2
C7 N1 Mg1 102.60(11) . 2
O1 C1 C2 125.43(17) . .
O1 C1 C4 116.26(17) . .
C2 C1 C4 118.31(17) . .
C1 C2 C3 124.94(17) . .
C1 C2 H2A 117.5 . .
C3 C2 H2A 117.5 . .
O2 C3 C2 125.23(17) . .
O2 C3 C5 116.12(17) . .
C2 C3 C5 118.64(17) . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O3 C6 C8 110.01(15) . .
O3 C6 C9 110.38(15) . .
C8 C6 C9 107.94(16) . .
O3 C6 C7 108.07(14) . .
C8 C6 C7 113.44(16) . .
C9 C6 C7 106.96(15) . .
N1 C7 C6 114.25(14) . .
N1 C7 H7A 108.7 . .
C6 C7 H7A 108.7 . .
N1 C7 H7B 108.7 . .
C6 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N1 C10 H10A 109.5 . .
N1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N1 C11 H11A 109.5 . .
N1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O3 1.9694(14) .
Mg1 O3 1.9880(14) 2
Mg1 O1 1.9914(14) .
Mg1 O2 2.0090(14) .
Mg1 N1 2.2415(16) 2
Mg1 Mg1 3.0249(12) 2
O1 C1 1.271(2) .
O2 C3 1.264(2) .
O3 C6 1.405(2) .
O3 Mg1 1.9880(14) 2
N1 C11 1.472(3) .
N1 C10 1.474(3) .
N1 C7 1.477(2) .
N1 Mg1 2.2415(16) 2
C1 C2 1.402(3) .
C1 C4 1.511(3) .
C2 C3 1.408(3) .
C2 H2A 0.9500 .
C3 C5 1.508(3) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C8 1.532(2) .
C6 C9 1.534(3) .
C6 C7 1.544(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 Mg1 O1 C1 94.20(16) . .
O3 Mg1 O1 C1 -177.23(15) 2 .
O2 Mg1 O1 C1 -5.94(16) . .
N1 Mg1 O1 C1 -95.03(16) 2 .
Mg1 Mg1 O1 C1 139.33(14) 2 .
O3 Mg1 O2 C3 -108.05(15) . .
O3 Mg1 O2 C3 165.32(16) 2 .
O1 Mg1 O2 C3 6.39(16) . .
N1 Mg1 O2 C3 106.46(16) 2 .
Mg1 Mg1 O2 C3 -129.44(14) 2 .
O3 Mg1 O3 C6 -159.62(19) 2 .
O1 Mg1 O3 C6 -50.65(18) . .
O2 Mg1 O3 C6 43.82(17) . .
N1 Mg1 O3 C6 145.21(15) 2 .
Mg1 Mg1 O3 C6 -159.62(19) 2 .
O3 Mg1 O3 Mg1 0.0 2 2
O1 Mg1 O3 Mg1 108.97(7) . 2
O2 Mg1 O3 Mg1 -156.56(6) . 2
N1 Mg1 O3 Mg1 -55.17(12) 2 2
Mg1 O1 C1 C2 3.0(3) . .
Mg1 O1 C1 C4 -177.56(13) . .
O1 C1 C2 C3 2.2(3) . .
C4 C1 C2 C3 -177.18(18) . .
Mg1 O2 C3 C2 -3.9(3) . .
Mg1 O2 C3 C5 177.02(14) . .
C1 C2 C3 O2 -1.7(3) . .
C1 C2 C3 C5 177.32(19) . .
Mg1 O3 C6 C8 38.6(2) . .
Mg1 O3 C6 C8 -117.66(15) 2 .
Mg1 O3 C6 C9 -80.4(2) . .
Mg1 O3 C6 C9 123.33(14) 2 .
Mg1 O3 C6 C7 162.89(12) . .
Mg1 O3 C6 C7 6.67(18) 2 .
C11 N1 C7 C6 -78.4(2) . .
C10 N1 C7 C6 160.95(17) . .
Mg1 N1 C7 C6 40.69(16) 2 .
O3 C6 C7 N1 -33.9(2) . .
C8 C6 C7 N1 88.33(19) . .
C9 C6 C7 N1 -152.77(15) . .
