#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:11:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179049 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/11/4301192.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_4301192
loop_
_publ_author_name
'Wen-Chou Hung'
'Chu-Chieh Lin'
_publ_section_title
;
Preparation, Characterization, and Catalytic Studies of Magnesium Complexes
Supported by NNO-Tridentate Schiff-Base Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              728
_journal_page_last               734
_journal_paper_doi               10.1021/ic801397t
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C48 H50 Cl2 Mg2 N4 O4'
_chemical_formula_sum            'C48 H50 Cl2 Mg2 N4 O4'
_chemical_formula_weight         866.44
_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
_cell_angle_alpha                115.998(3)
_cell_angle_beta                 92.117(3)
_cell_angle_gamma                106.013(3)
_cell_formula_units_Z            1
_cell_length_a                   10.5248(18)
_cell_length_b                   11.0943(18)
_cell_length_c                   11.1946(19)
_cell_measurement_reflns_used    2349
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.815
_cell_measurement_theta_min      2.6255
_cell_volume                     1110.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  'SHELXTL (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6169
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.9422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       none
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0477
_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)+(0.0850P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                2963
_reflns_number_total             4308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801397t_si_001_3.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4301192
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg Mg 0.01056(7) 0.86620(7) 0.39197(7) 0.0391(2) Uani 1 1 d . . .
O1 O 0.12507(17) 0.89741(16) 0.27082(17) 0.0483(4) Uani 1 1 d . . .
N1 N 0.0603(2) 0.66948(19) 0.3240(2) 0.0444(5) Uani 1 1 d . . .
N2 N -0.1813(2) 0.7038(2) 0.3715(2) 0.0554(6) Uani 1 1 d . . .
Cl Cl 0.54890(7) 0.69784(8) 0.00686(8) 0.0677(3) Uani 1 1 d . . .
C1 C 0.2172(2) 0.8478(2) 0.2145(2) 0.0392(5) Uani 1 1 d . . .
C2 C 0.3083(3) 0.9238(2) 0.1628(3) 0.0513(6) Uani 1 1 d . . .
H2A H 0.2994 1.0078 0.1701 0.062 Uiso 1 1 calc R . .
C3 C 0.4088(3) 0.8798(3) 0.1026(3) 0.0529(6) Uani 1 1 d . . .
H3A H 0.4685 0.9347 0.0724 0.063 Uiso 1 1 calc R . .
C4 C 0.4212(2) 0.7533(3) 0.0868(2) 0.0462(6) Uani 1 1 d . . .
C5 C 0.3344(2) 0.6728(2) 0.1327(2) 0.0431(5) Uani 1 1 d . . .
H5A H 0.3435 0.5872 0.1201 0.052 Uiso 1 1 calc R . .
C6 C 0.2324(2) 0.7170(2) 0.1981(2) 0.0371(5) Uani 1 1 d . . .
C7 C 0.1423(2) 0.6265(2) 0.2454(2) 0.0373(5) Uani 1 1 d . . .
C8 C 0.1469(2) 0.4777(2) 0.1954(2) 0.0384(5) Uani 1 1 d . . .
C9 C 0.2262(3) 0.4456(3) 0.2706(3) 0.0523(6) Uani 1 1 d . . .
H9A H 0.2805 0.5170 0.3521 0.063 Uiso 1 1 calc R . .
C10 C 0.2251(3) 0.3075(3) 0.2252(3) 0.0592(7) Uani 1 1 d . . .
H10A H 0.2793 0.2867 0.2760 0.071 Uiso 1 1 calc R . .
C11 C 0.1444(3) 0.2008(3) 0.1055(3) 0.0557(7) Uani 1 1 d . . .
H11A H 0.1437 0.1081 0.0756 0.067 Uiso 1 1 calc R . .
C12 C 0.0652(3) 0.2311(3) 0.0306(3) 0.0532(6) Uani 1 1 d . . .
H12A H 0.0100 0.1589 -0.0501 0.064 Uiso 1 1 calc R . .
C13 C 0.0670(3) 0.3696(2) 0.0749(2) 0.0472(6) Uani 1 1 d . . .
H13A H 0.0138 0.3899 0.0228 0.057 Uiso 1 1 calc R . .
C14 C -0.0272(3) 0.5699(3) 0.3637(3) 0.0628(8) Uani 1 1 d . . .
H14A H 0.0266 0.5525 0.4229 0.075 Uiso 1 1 calc R . .
H14B H -0.0722 0.4802 0.2840 0.075 Uiso 1 1 calc R . .
C15 C -0.1293(3) 0.6303(3) 0.4350(3) 0.0595(7) Uani 1 1 d . . .
H15A H -0.2035 0.5546 0.4335 0.071 Uiso 1 1 calc R . .
H15B H -0.0890 0.6968 0.5288 0.071 Uiso 1 1 calc R . .
C16 C -0.2746(3) 0.7658(3) 0.4513(5) 0.1044(14) Uani 1 1 d . . .
H16A H -0.3552 0.6915 0.4389 0.157 Uiso 1 1 calc R . .
H16B H -0.2966 0.8284 0.4224 0.157 Uiso 1 1 calc R . .
H16C H -0.2335 0.8180 0.5452 0.157 Uiso 1 1 calc R . .
C17 C -0.2482(4) 0.6037(3) 0.2310(4) 0.1007(13) Uani 1 1 d . . .
H17A H -0.3296 0.5373 0.2301 0.151 Uiso 1 1 calc R . .
H17B H -0.1895 0.5536 0.1844 0.151 Uiso 1 1 calc R . .
H17C H -0.2691 0.6548 0.1869 0.151 Uiso 1 1 calc R . .
O2 O 0.07490(15) 0.98563(16) 0.58579(15) 0.0424(4) Uani 1 1 d . . .
C18 C 0.1248(3) 0.9762(3) 0.6980(2) 0.0509(6) Uani 1 1 d . . .
H18A H 0.0499 0.9290 0.7269 0.061 Uiso 1 1 calc R . .
H18B H 0.1667 1.0714 0.7714 0.061 Uiso 1 1 calc R . .
C19 C 0.2258(2) 0.8977(2) 0.6736(2) 0.0446(6) Uani 1 1 d . . .
C20 C 0.2410(3) 0.8323(3) 0.7513(3) 0.0588(7) Uani 1 1 d . . .
H20A H 0.1868 0.8345 0.8155 0.071 Uiso 1 1 calc R . .
C21 C 0.3357(3) 0.7636(3) 0.7347(4) 0.0762(10) Uani 1 1 d . . .
H21A H 0.3459 0.7212 0.7885 0.091 Uiso 1 1 calc R . .
C22 C 0.4151(3) 0.7583(3) 0.6380(4) 0.0770(10) Uani 1 1 d . . .
H22A H 0.4778 0.7108 0.6252 0.092 Uiso 1 1 calc R . .
C23 C 0.4010(3) 0.8233(3) 0.5609(3) 0.0698(8) Uani 1 1 d . . .
H23A H 0.4547 0.8205 0.4963 0.084 Uiso 1 1 calc R . .
C24 C 0.3074(3) 0.8929(3) 0.5791(3) 0.0542(6) Uani 1 1 d . . .
H24B H 0.2991 0.9373 0.5268 0.065 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'
Cl Cl 0.1484 0.1585 '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
O1 Mg O2 118.24(8) . . ?
O1 Mg O2 96.37(7) . 2_576 ?
O2 Mg O2 82.84(7) . 2_576 ?
O1 Mg N1 83.75(7) . . ?
O2 Mg N1 110.20(7) . . ?
O2 Mg N1 165.22(8) 2_576 . ?
O1 Mg N2 135.81(8) . . ?
O2 Mg N2 105.53(8) . . ?
O2 Mg N2 94.63(8) 2_576 . ?
N1 Mg N2 75.53(8) . . ?
O1 Mg Mg 112.68(6) . 2_576 ?
O2 Mg Mg 42.22(5) . 2_576 ?
O2 Mg Mg 40.62(5) 2_576 2_576 ?
N1 Mg Mg 151.81(7) . 2_576 ?
N2 Mg Mg 103.32(7) . 2_576 ?
C1 O1 Mg 135.11(14) . . ?
C7 N1 C14 118.14(19) . . ?
C7 N1 Mg 129.23(15) . . ?
C14 N1 Mg 112.17(15) . . ?
C16 N2 C17 111.0(3) . . ?
C16 N2 C15 108.1(2) . . ?
C17 N2 C15 110.3(2) . . ?
C16 N2 Mg 112.89(17) . . ?
C17 N2 Mg 114.1(2) . . ?
C15 N2 Mg 99.72(15) . . ?
O1 C1 C2 119.0(2) . . ?
O1 C1 C6 124.32(19) . . ?
C2 C1 C6 116.7(2) . . ?
C3 C2 C1 123.0(2) . . ?
C3 C2 H2A 118.5 . . ?
C1 C2 H2A 118.5 . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 Cl 120.86(19) . . ?
C3 C4 Cl 118.67(18) . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C5 C6 C1 119.0(2) . . ?
C5 C6 C7 118.97(19) . . ?
C1 C6 C7 121.99(19) . . ?
N1 C7 C6 122.38(19) . . ?
N1 C7 C8 120.44(19) . . ?
C6 C7 C8 117.17(18) . . ?
C13 C8 C9 118.7(2) . . ?
C13 C8 C7 120.0(2) . . ?
C9 C8 C7 121.2(2) . . ?
C8 C9 C10 120.3(2) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C13 119.9(2) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C8 C13 C12 120.8(2) . . ?
C8 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
N1 C14 C15 109.8(2) . . ?
N1 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
N1 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
N2 C15 C14 111.7(2) . . ?
N2 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
N2 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 O2 Mg 139.20(14) . . ?
C18 O2 Mg 121.05(13) . 2_576 ?
Mg O2 Mg 97.16(7) . 2_576 ?
O2 C18 C19 114.73(19) . . ?
O2 C18 H18A 108.6 . . ?
C19 C18 H18A 108.6 . . ?
O2 C18 H18B 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C24 C19 C20 118.4(2) . . ?
C24 C19 C18 122.1(2) . . ?
C20 C19 C18 119.4(2) . . ?
C19 C20 C21 120.9(3) . . ?
C19 C20 H20A 119.5 . . ?
C21 C20 H20A 119.5 . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 H22A 120.2 . . ?
C21 C22 H22A 120.2 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C19 C24 C23 121.0(3) . . ?
C19 C24 H24B 119.5 . . ?
C23 C24 H24B 119.5 . . ?
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
Mg O1 1.9271(17) . ?
Mg O2 1.9489(17) . ?
Mg O2 2.0116(16) 2_576 ?
Mg N1 2.195(2) . ?
Mg N2 2.230(2) . ?
Mg Mg 2.9702(14) 2_576 ?
O1 C1 1.295(3) . ?
N1 C7 1.290(3) . ?
N1 C14 1.472(3) . ?
N2 C16 1.462(3) . ?
N2 C17 1.468(4) . ?
N2 C15 1.481(3) . ?
Cl C4 1.746(2) . ?
C1 C2 1.410(3) . ?
C1 C6 1.435(3) . ?
C2 C3 1.365(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.379(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.372(3) . ?
C5 C6 1.402(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.471(3) . ?
C7 C8 1.509(3) . ?
C8 C13 1.381(3) . ?
C8 C9 1.381(3) . ?
C9 C10 1.382(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.375(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.364(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.386(3) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.495(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
O2 C18 1.401(3) . ?
O2 Mg 2.0116(16) 2_576 ?
C18 C19 1.512(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.379(3) . ?
C19 C20 1.384(3) . ?
C20 C21 1.385(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.383(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.372(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.381(4) . ?
C23 H23A 0.9300 . ?
C24 H24B 0.9300 . ?
