#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:55:02 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178673 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/84/4078424.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_4078424
loop_
_publ_author_name
'Wang, Yang'
'Zhao, Wei'
'Liu, Dongtao'
'Li, Shihui'
'Liu, Xinli'
'Cui, Dongmei'
'Chen, Xuesi'
_publ_section_title
;
 Magnesium and Zinc Complexes Supported byN,O-Bidentate Pyridyl
 Functionalized Alkoxy Ligands: Synthesis and Immortal ROP of ε-CL
 andl-LA
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              4182
_journal_paper_doi               10.1021/om300113p
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C14 H23 Mg N O'
_chemical_formula_weight         245.64
_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                115.841(2)
_cell_angle_beta                 90.150(2)
_cell_angle_gamma                113.948(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2391(13)
_cell_length_b                   9.9204(14)
_cell_length_c                   10.2260(15)
_cell_measurement_temperature    144.5(2)
_cell_volume                     752.34(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      144.5(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4775
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9794
_exptl_absorpt_correction_T_min  0.9694
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0514
_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)+(0.0685P)²+0.2909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                2397
_reflns_number_total             2892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300113p_si_002.cif
_cod_data_source_block           Complex_1
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078424
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 0.11618(7) 0.66828(8) 0.11251(7) 0.0363(2) Uani 1 1 d .
N1 N -0.03236(18) 0.76051(19) 0.25804(17) 0.0375(4) Uani 1 1 d .
O1 O 0.05945(15) 0.43499(16) 0.06359(14) 0.0357(3) Uani 1 1 d .
C1 C -0.1235(2) 0.8083(2) 0.2018(2) 0.0394(4) Uani 1 1 d .
C2 C -0.2408(3) 0.8470(3) 0.2721(3) 0.0512(5) Uani 1 1 d .
H2 H -0.3054 0.8788 0.2308 0.061 Uiso 1 1 calc R
C3 C -0.2623(3) 0.8387(3) 0.4017(3) 0.0573(6) Uani 1 1 d .
H3 H -0.3423 0.8640 0.4505 0.069 Uiso 1 1 calc R
C4 C -0.1667(3) 0.7932(3) 0.4604(3) 0.0529(6) Uani 1 1 d .
H4 H -0.1788 0.7887 0.5508 0.063 Uiso 1 1 calc R
C5 C -0.0530(3) 0.7543(3) 0.3858(2) 0.0438(5) Uani 1 1 d .
C6 C -0.0913(3) 0.8188(2) 0.0622(2) 0.0431(5) Uani 1 1 d .
H6A H 0.0266 0.8872 0.0770 0.052 Uiso 1 1 calc R
H6B H -0.1471 0.8788 0.0461 0.052 Uiso 1 1 calc R
C7 C 0.0544(3) 0.7036(3) 0.4442(3) 0.0572(6) Uani 1 1 d .
H7A H 0.0114 0.5812 0.3900 0.086 Uiso 1 1 calc R
H7B H 0.0574 0.7405 0.5505 0.086 Uiso 1 1 calc R
H7C H 0.1644 0.7560 0.4302 0.086 Uiso 1 1 calc R
C8 C 0.3585(3) 0.8640(3) 0.1825(3) 0.0545(6) Uani 1 1 d .
H8A H 0.4055 0.8813 0.2790 0.065 Uiso 1 1 calc R
H8B H 0.4202 0.8209 0.1101 0.065 Uiso 1 1 calc R
C9 C 0.3937(3) 1.0345(3) 0.2019(3) 0.0619(6) Uani 1 1 d .
H9A H 0.3219 1.0737 0.2629 0.074 Uiso 1 1 calc R
H9B H 0.3661 1.0233 0.1028 0.074 Uiso 1 1 calc R
C10 C 0.5698(4) 1.1683(4) 0.2752(5) 0.1113(15) Uani 1 1 d .
H10A H 0.5991 1.1740 0.3713 0.134 Uiso 1 1 calc R
H10B H 0.6406 1.1317 0.2109 0.134 Uiso 1 1 calc R
C11 C 0.6044(5) 1.3359(5) 0.3027(8) 0.181(3) Uani 1 1 d .
H11A H 0.5981 1.3375 0.2077 0.271 Uiso 1 1 calc R
H11B H 0.7136 1.4158 0.3651 0.271 Uiso 1 1 calc R
H11C H 0.5248 1.3677 0.3539 0.271 Uiso 1 1 calc R
C12 C 0.1461(2) 0.3520(2) 0.0803(2) 0.0407(5) Uani 1 1 d .
C13 C 0.1071(4) 0.3148(3) 0.2095(3) 0.0637(7) Uani 1 1 d .
H13A H 0.1486 0.4206 0.3031 0.095 Uiso 1 1 calc R
H13B H 0.1584 0.2472 0.2137 0.095 Uiso 1 1 calc R
H13C H -0.0107 0.2528 0.1946 0.095 Uiso 1 1 calc R
C14 C 0.3283(3) 0.4617(3) 0.1080(3) 0.0560(6) Uani 1 1 d .
H14A H 0.3511 0.4886 0.0264 0.084 Uiso 1 1 calc R
H14B H 0.3876 0.4011 0.1131 0.084 Uiso 1 1 calc R
H14C H 0.3629 0.5659 0.2022 0.084 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
O1 Mg1 O1 85.09(5) . 2_565
O1 Mg1 C8 124.14(8) . .
O1 Mg1 C8 132.14(8) 2_565 .
O1 Mg1 N1 110.89(6) . .
O1 Mg1 N1 89.68(6) 2_565 .
C8 Mg1 N1 109.19(8) . .
O1 Mg1 Mg1 42.77(4) . 2_565
O1 Mg1 Mg1 42.32(4) 2_565 2_565
C8 Mg1 Mg1 146.78(8) . 2_565
N1 Mg1 Mg1 103.72(5) . 2_565
C5 N1 C1 119.23(17) . .
C5 N1 Mg1 125.59(13) . .
C1 N1 Mg1 114.68(13) . .
C12 O1 Mg1 134.93(12) . .
C12 O1 Mg1 123.11(12) . 2_565
Mg1 O1 Mg1 94.91(5) . 2_565
N1 C1 C2 120.95(19) . .
N1 C1 C6 116.97(17) . .
C2 C1 C6 122.08(18) . .
C3 C2 C1 119.4(2) . .
C2 C3 C4 119.4(2) . .
C3 C4 C5 119.1(2) . .
N1 C5 C4 121.87(19) . .
N1 C5 C7 116.65(18) . .
C4 C5 C7 121.5(2) . .
C1 C6 C12 115.25(16) . 2_565
C9 C8 Mg1 121.19(15) . .
C8 C9 C10 114.6(2) . .
C11 C10 C9 115.6(3) . .
O1 C12 C13 109.99(16) . .
O1 C12 C14 109.63(16) . .
C13 C12 C14 110.28(19) . .
O1 C12 C6 109.43(15) . 2_565
C13 C12 C6 107.19(17) . 2_565
C14 C12 C6 110.28(17) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.9712(14) .
Mg1 O1 1.9880(14) 2_565
Mg1 C8 2.132(2) .
Mg1 N1 2.1860(17) .
Mg1 Mg1 2.9169(13) 2_565
N1 C5 1.345(3) .
N1 C1 1.351(2) .
O1 C12 1.416(2) .
O1 Mg1 1.9880(14) 2_565
C1 C2 1.393(3) .
C1 C6 1.498(3) .
C2 C3 1.373(3) .
C3 C4 1.378(3) .
C4 C5 1.382(3) .
C5 C7 1.503(3) .
C6 C12 1.549(3) 2_565
C8 C9 1.506(3) .
C9 C10 1.531(4) .
C10 C11 1.452(5) .
C12 C13 1.527(3) .
C12 C14 1.529(3) .
C12 C6 1.549(3) 2_565
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
O1 Mg1 N1 C5 51.55(17) . .
O1 Mg1 N1 C5 136.18(16) 2_565 .
C8 Mg1 N1 C5 -88.70(17) . .
Mg1 Mg1 N1 C5 95.86(16) 2_565 .
O1 Mg1 N1 C1 -120.33(13) . .
O1 Mg1 N1 C1 -35.70(13) 2_565 .
C8 Mg1 N1 C1 99.41(15) . .
Mg1 Mg1 N1 C1 -76.02(13) 2_565 .
O1 Mg1 O1 C12 149.34(18) 2_565 .
C8 Mg1 O1 C12 10.3(2) . .
N1 Mg1 O1 C12 -122.88(16) . .
Mg1 Mg1 O1 C12 149.34(18) 2_565 .
O1 Mg1 O1 Mg1 0.0 2_565 2_565
C8 Mg1 O1 Mg1 -139.07(10) . 2_565
N1 Mg1 O1 Mg1 87.78(7) . 2_565
C5 N1 C1 C2 -1.6(3) . .
Mg1 N1 C1 C2 170.79(16) . .
C5 N1 C1 C6 177.89(17) . .
Mg1 N1 C1 C6 -9.7(2) . .
N1 C1 C2 C3 1.0(3) . .
C6 C1 C2 C3 -178.5(2) . .
C1 C2 C3 C4 0.4(4) . .
C2 C3 C4 C5 -1.0(4) . .
C1 N1 C5 C4 1.0(3) . .
Mg1 N1 C5 C4 -170.58(16) . .
C1 N1 C5 C7 -178.79(18) . .
Mg1 N1 C5 C7 9.7(3) . .
C3 C4 C5 N1 0.4(3) . .
C3 C4 C5 C7 -179.9(2) . .
N1 C1 C6 C12 70.8(2) . 2_565
C2 C1 C6 C12 -109.6(2) . 2_565
O1 Mg1 C8 C9 173.23(18) . .
O1 Mg1 C8 C9 54.9(2) 2_565 .
N1 Mg1 C8 C9 -53.0(2) . .
Mg1 Mg1 C8 C9 118.9(2) 2_565 .
Mg1 C8 C9 C10 171.0(3) . .
C8 C9 C10 C11 -176.6(4) . .
Mg1 O1 C12 C13 104.2(2) . .
Mg1 O1 C12 C13 -113.12(17) 2_565 .
Mg1 O1 C12 C14 -17.2(2) . .
Mg1 O1 C12 C14 125.45(16) 2_565 .
Mg1 O1 C12 C6 -138.27(15) . 2_565
Mg1 O1 C12 C6 4.4(2) 2_565 2_565
