#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:25:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180038 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/32/7033273.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_7033273
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            'C34 H66 Mg2 N2 O6'
_chemical_formula_weight         647.51
_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                91.692(2)
_cell_angle_beta                 108.897(2)
_cell_angle_gamma                108.191(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9012(3)
_cell_length_b                   10.0337(4)
_cell_length_c                   11.2703(4)
_cell_measurement_reflns_used    5778
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      24.10
_cell_measurement_theta_min      2.57
_cell_volume                     995.68(6)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25218
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_correction_T_min  0.9764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         5019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0505
_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)+(0.0569P)²+0.1651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                3404
_reflns_number_total             5019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03497j2.cif
_cod_data_source_block           20130605lt_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_sg_symbol_H-M      P-1
_cod_database_code               7033273
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 0.14957(6) 0.61008(6) 0.58146(5) 0.02366(15) Uani 1 1 d .
O1 O 0.36965(12) 0.62777(12) 0.65025(10) 0.0258(3) Uani 1 1 d .
O2 O 0.16986(12) 0.69600(12) 0.74853(10) 0.0267(3) Uani 1 1 d .
O3 O 0.04757(12) 0.40421(11) 0.54903(10) 0.0256(3) Uani 1 1 d .
N1 N -0.21399(15) 0.19278(14) 0.50585(13) 0.0262(3) Uani 1 1 d .
C1 C 0.46252(18) 0.67104(16) 0.76337(15) 0.0238(4) Uani 1 1 d .
C2 C 0.42481(18) 0.71911(17) 0.86308(15) 0.0256(4) Uani 1 1 d .
H2A H 0.5017 0.7472 0.9447 0.031 Uiso 1 1 calc R
C3 C 0.28354(18) 0.72884(16) 0.85155(15) 0.0238(3) Uani 1 1 d .
C4 C 0.62589(18) 0.67622(18) 0.78554(15) 0.0268(4) Uani 1 1 d .
C5 C 0.6224(2) 0.5425(2) 0.71387(18) 0.0389(5) Uani 1 1 d .
H5A H 0.5767 0.4592 0.7491 0.058 Uiso 1 1 calc R
H5B H 0.7261 0.5492 0.7227 0.058 Uiso 1 1 calc R
H5C H 0.5620 0.5334 0.6240 0.058 Uiso 1 1 calc R
C6 C 0.6991(2) 0.8067(2) 0.73117(18) 0.0381(4) Uani 1 1 d .
H6A H 0.7017 0.8925 0.7771 0.057 Uiso 1 1 calc R
H6B H 0.6396 0.7982 0.6411 0.057 Uiso 1 1 calc R
H6C H 0.8029 0.8128 0.7406 0.057 Uiso 1 1 calc R
C7 C 0.7208(2) 0.6902(2) 0.92545(16) 0.0352(4) Uani 1 1 d .
H7A H 0.7242 0.7763 0.9715 0.053 Uiso 1 1 calc R
H7B H 0.8242 0.6961 0.9336 0.053 Uiso 1 1 calc R
H7C H 0.6750 0.6073 0.9610 0.053 Uiso 1 1 calc R
C8 C 0.25255(18) 0.78003(17) 0.96719(15) 0.0271(4) Uani 1 1 d .
C9 C 0.39349(19) 0.8360(2) 1.08820(16) 0.0347(4) Uani 1 1 d .
H9A H 0.4375 0.7613 1.1106 0.052 Uiso 1 1 calc R
H9B H 0.3645 0.8645 1.1576 0.052 Uiso 1 1 calc R
H9C H 0.4685 0.9180 1.0736 0.052 Uiso 1 1 calc R
C10 C 0.1356(2) 0.65211(19) 0.99128(17) 0.0348(4) Uani 1 1 d .
H10A H 0.1796 0.5773 1.0135 0.052 Uiso 1 1 calc R
H10B H 0.0450 0.6162 0.9146 0.052 Uiso 1 1 calc R
H10C H 0.1077 0.6812 1.0612 0.052 Uiso 1 1 calc R
C11 C 0.1841(2) 0.89742(19) 0.93287(17) 0.0349(4) Uani 1 1 d .
H11A H 0.2588 0.9790 0.9175 0.052 Uiso 1 1 calc R
H11B H 0.1564 0.9265 1.0030 0.052 Uiso 1 1 calc R
H11C H 0.0933 0.8618 0.8562 0.052 Uiso 1 1 calc R
C12 C 0.07388(19) 0.28673(17) 0.60340(16) 0.0282(4) Uani 1 1 d .
C13 C -0.07360(18) 0.15694(17) 0.54554(16) 0.0281(4) Uani 1 1 d .
H13A H -0.0685 0.1067 0.4710 0.034 Uiso 1 1 calc R
H13B H -0.0789 0.0909 0.6088 0.034 Uiso 1 1 calc R
C14 C 0.1980(2) 0.2550(2) 0.5686(2) 0.0493(6) Uani 1 1 d .
H14A H 0.2928 0.3358 0.6037 0.074 Uiso 1 1 calc R
H14B H 0.1680 0.2385 0.4761 0.074 Uiso 1 1 calc R
H14C H 0.2130 0.1703 0.6035 0.074 Uiso 1 1 calc R
C15 C 0.1262(3) 0.3176(2) 0.74781(17) 0.0501(6) Uani 1 1 d .
H15A H 0.2191 0.4008 0.7792 0.075 Uiso 1 1 calc R
H15B H 0.1464 0.2356 0.7847 0.075 Uiso 1 1 calc R
H15C H 0.0465 0.3363 0.7721 0.075 Uiso 1 1 calc R
C16 C -0.33977(19) 0.07310(18) 0.41900(18) 0.0344(4) Uani 1 1 d .
H16A H -0.3134 0.0500 0.3462 0.052 Uiso 1 1 calc R
H16B H -0.4316 0.0989 0.3894 0.052 Uiso 1 1 calc R
H16C H -0.3583 -0.0095 0.4634 0.052 Uiso 1 1 calc R
C17 C -0.2558(2) 0.2271(2) 0.61397(18) 0.0412(5) Uani 1 1 d .
H17A H -0.3487 0.2511 0.5831 0.062 Uiso 1 1 calc R
H17B H -0.1734 0.3082 0.6717 0.062 Uiso 1 1 calc R
H17C H -0.2732 0.1451 0.6592 0.062 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 O2 112.99(5) . .
O3 Mg1 O3 79.67(5) . 2_566
O2 Mg1 O3 111.27(5) . 2_566
O3 Mg1 O1 102.16(5) . .
O2 Mg1 O1 89.36(5) . .
O3 Mg1 O1 157.00(5) 2_566 .
O3 Mg1 N1 145.60(5) . 2_566
O2 Mg1 N1 99.46(5) . 2_566
O3 Mg1 N1 78.13(5) 2_566 2_566
O1 Mg1 N1 88.84(5) . 2_566
O3 Mg1 Mg1 40.18(3) . 2_566
O2 Mg1 Mg1 119.37(4) . 2_566
O3 Mg1 Mg1 39.49(3) 2_566 2_566
O1 Mg1 Mg1 137.71(4) . 2_566
N1 Mg1 Mg1 113.48(4) 2_566 2_566
C1 O1 Mg1 128.06(10) . .
C3 O2 Mg1 128.53(10) . .
C12 O3 Mg1 136.80(10) . .
C12 O3 Mg1 122.22(10) . 2_566
Mg1 O3 Mg1 100.33(5) . 2_566
C16 N1 C17 108.86(14) . .
C16 N1 C13 109.64(13) . .
C17 N1 C13 112.47(13) . .
C16 N1 Mg1 114.61(10) . 2_566
C17 N1 Mg1 108.36(10) . 2_566
C13 N1 Mg1 102.88(9) . 2_566
O1 C1 C2 123.82(14) . .
O1 C1 C4 115.64(13) . .
C2 C1 C4 120.46(14) . .
C3 C2 C1 125.28(15) . .
C3 C2 H2A 117.4 . .
C1 C2 H2A 117.4 . .
O2 C3 C2 124.67(15) . .
O2 C3 C8 113.99(14) . .
C2 C3 C8 121.33(14) . .
C7 C4 C5 109.23(14) . .
C7 C4 C6 108.86(14) . .
C5 C4 C6 109.38(15) . .
C7 C4 C1 113.31(13) . .
C5 C4 C1 109.53(14) . .
C6 C4 C1 106.44(13) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C11 C8 C9 109.16(14) . .
C11 C8 C10 109.53(14) . .
C9 C8 C10 109.02(14) . .
C11 C8 C3 108.22(13) . .
C9 C8 C3 114.27(14) . .
C10 C8 C3 106.54(13) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O3 C12 C14 109.57(15) . .
O3 C12 C15 110.29(14) . .
C14 C12 C15 108.34(16) . .
O3 C12 C13 107.96(12) . .
C14 C12 C13 107.71(14) . .
C15 C12 C13 112.90(14) . .
N1 C13 C12 114.17(13) . .
N1 C13 H13A 108.7 . .
C12 C13 H13A 108.7 . .
N1 C13 H13B 108.7 . .
C12 C13 H13B 108.7 . .
H13A C13 H13B 107.6 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N1 C16 H16A 109.5 . .
N1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N1 C17 H17A 109.5 . .
N1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 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 1.9581(12) .
Mg1 O2 1.9697(12) .
Mg1 O3 1.9866(11) 2_566
Mg1 O1 2.0092(12) .
Mg1 N1 2.2408(14) 2_566
Mg1 Mg1 3.0293(11) 2_566
O1 C1 1.2721(18) .
O2 C3 1.2739(18) .
O3 C12 1.4013(18) .
O3 Mg1 1.9866(11) 2_566
N1 C16 1.469(2) .
N1 C17 1.472(2) .
N1 C13 1.477(2) .
N1 Mg1 2.2408(14) 2_566
C1 C2 1.410(2) .
C1 C4 1.538(2) .
C2 C3 1.397(2) .
C2 H2A 0.9500 .
C3 C8 1.541(2) .
C4 C7 1.528(2) .
C4 C5 1.531(2) .
C4 C6 1.536(2) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C11 1.534(2) .
C8 C9 1.535(2) .
C8 C10 1.536(2) .
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 .
C12 C14 1.521(3) .
C12 C15 1.529(2) .
C12 C13 1.549(2) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 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 -109.18(13) . .
O2 Mg1 O1 C1 4.22(13) . .
O3 Mg1 O1 C1 158.64(14) 2_566 .
N1 Mg1 O1 C1 103.70(13) 2_566 .
Mg1 Mg1 O1 C1 -131.55(12) 2_566 .
O3 Mg1 O2 C3 96.96(13) . .
O3 Mg1 O2 C3 -175.55(12) 2_566 .
O1 Mg1 O2 C3 -5.99(13) . .
N1 Mg1 O2 C3 -94.70(13) 2_566 .
Mg1 Mg1 O2 C3 141.43(12) 2_566 .
O2 Mg1 O3 C12 -61.47(16) . .
O3 Mg1 O3 C12 -170.32(17) 2_566 .
O1 Mg1 O3 C12 33.07(15) . .
N1 Mg1 O3 C12 139.20(14) 2_566 .
Mg1 Mg1 O3 C12 -170.32(17) 2_566 .
O2 Mg1 O3 Mg1 108.85(6) . 2_566
O3 Mg1 O3 Mg1 0.0 2_566 2_566
O1 Mg1 O3 Mg1 -156.61(5) . 2_566
N1 Mg1 O3 Mg1 -50.48(10) 2_566 2_566
Mg1 O1 C1 C2 -1.6(2) . .
Mg1 O1 C1 C4 -178.35(10) . .
O1 C1 C2 C3 -1.5(3) . .
C4 C1 C2 C3 175.13(15) . .
Mg1 O2 C3 C2 5.2(2) . .
Mg1 O2 C3 C8 -173.97(10) . .
C1 C2 C3 O2 -0.4(3) . .
C1 C2 C3 C8 178.74(15) . .
O1 C1 C4 C7 -164.70(14) . .
C2 C1 C4 C7 18.5(2) . .
O1 C1 C4 C5 -42.46(19) . .
C2 C1 C4 C5 140.69(16) . .
O1 C1 C4 C6 75.69(18) . .
C2 C1 C4 C6 -101.16(17) . .
O2 C3 C8 C11 -51.42(18) . .
C2 C3 C8 C11 129.36(16) . .
O2 C3 C8 C9 -173.27(14) . .
C2 C3 C8 C9 7.5(2) . .
O2 C3 C8 C10 66.28(17) . .
C2 C3 C8 C10 -112.94(17) . .
Mg1 O3 C12 C14 -75.36(19) . .
Mg1 O3 C12 C14 115.92(14) 2_566 .
Mg1 O3 C12 C15 43.8(2) . .
Mg1 O3 C12 C15 -124.90(13) 2_566 .
Mg1 O3 C12 C13 167.60(11) . .
Mg1 O3 C12 C13 -1.13(17) 2_566 .
C16 N1 C13 C12 162.72(14) . .
C17 N1 C13 C12 -76.01(17) . .
Mg1 N1 C13 C12 40.37(15) 2_566 .
O3 C12 C13 N1 -29.00(19) . .
C14 C12 C13 N1 -147.24(15) . .
C15 C12 C13 N1 93.19(17) . .
