#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014850.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_7014850
loop_
_publ_author_name
'Poirier, Valentin'
'Roisnel, Thierry'
'Carpentier, Jean-François'
'Sarazin, Yann'
_publ_section_title
;
 Zinc and magnesium complexes supported by bulky multidentate
 amino-ether phenolate ligands: potent pre-catalysts for the immortal
 ring-opening polymerisation of cyclic esters.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              523
_journal_page_last               534
_journal_paper_doi               10.1039/c0dt01219j
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C19 H31 N1 O2'
_chemical_formula_sum            'C19 H31 N O2'
_chemical_formula_weight         305.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2008-12-05T18:38:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.8637(19)
_cell_length_b                   10.150(2)
_cell_length_c                   40.261(9)
_cell_measurement_reflns_used    2708
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.04
_cell_measurement_wavelength     0.71073
_cell_volume                     3622.1(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16205
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.12
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         4140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.098
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0386P)²+2.3214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                2996
_reflns_number_total             4140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01219J.TXT
_cod_data_source_block           job4
_cod_database_code               7014850
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x-1/2, y, z-1/2'
'x-1/2, -y-1/2, 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
C1 C 0.6065(2) -0.0021(2) 0.69004(5) 0.0225(4) Uani 1 1 d . . .
H1A H 0.6222 -0.0447 0.6682 0.027 Uiso 1 1 calc R . .
H1B H 0.5144 0.0527 0.6887 0.027 Uiso 1 1 calc R . .
C2 C 0.5866(3) -0.1061(2) 0.71638(5) 0.0268(5) Uani 1 1 d . . .
H2A H 0.4981 -0.1614 0.7108 0.032 Uiso 1 1 calc R . .
H2B H 0.6767 -0.1638 0.7168 0.032 Uiso 1 1 calc R . .
O3 O 0.56564(16) -0.04960(15) 0.74826(4) 0.0275(4) Uani 1 1 d . . .
C4 C 0.6914(2) 0.0325(2) 0.75632(5) 0.0264(5) Uani 1 1 d . . .
H4A H 0.7839 -0.0219 0.7575 0.032 Uiso 1 1 calc R . .
H4B H 0.6752 0.0727 0.7784 0.032 Uiso 1 1 calc R . .
C5 C 0.7128(2) 0.1402(2) 0.73082(5) 0.0241(5) Uani 1 1 d . . .
H5A H 0.6225 0.1976 0.7303 0.029 Uiso 1 1 calc R . .
H5B H 0.801 0.1949 0.7368 0.029 Uiso 1 1 calc R . .
N6 N 0.73634(19) 0.08093(17) 0.69803(4) 0.0207(4) Uani 1 1 d . . .
C7 C 0.7592(2) 0.1809(2) 0.67200(5) 0.0231(4) Uani 1 1 d . . .
H7A H 0.8323 0.2478 0.6799 0.028 Uiso 1 1 calc R . .
H7B H 0.6625 0.226 0.6673 0.028 Uiso 1 1 calc R . .
C8 C 0.8177(2) 0.11790(19) 0.64064(5) 0.0209(4) Uani 1 1 d . . .
C9 C 0.9477(2) 0.04013(19) 0.64230(5) 0.0205(4) Uani 1 1 d . . .
O10 O 1.01296(17) 0.01736(15) 0.67271(4) 0.0252(3) Uani 1 1 d . . .
H10 H 0.941(3) 0.029(3) 0.6873(7) 0.05 Uiso 1 1 d . . .
C11 C 1.0127(2) -0.01336(18) 0.61357(5) 0.019 Uani 1 1 d . . .
C12 C 1.1607(2) -0.0913(2) 0.61453(5) 0.02 Uani 1 1 d . . .
C13 C 1.2857(2) -0.0058(2) 0.62975(5) 0.025 Uani 1 1 d . . .
H13A H 1.2969 0.0752 0.6167 0.038 Uiso 1 1 calc R . .
H13B H 1.381 -0.0547 0.6296 0.038 Uiso 1 1 calc R . .
H13C H 1.259 0.0168 0.6527 0.038 Uiso 1 1 calc R . .
C14 C 1.1413(3) -0.2174(2) 0.63542(6) 0.0297(5) Uani 1 1 d . . .
H14A H 1.1115 -0.1936 0.6581 0.044 Uiso 1 1 calc R . .
H14B H 1.237 -0.2658 0.636 0.044 Uiso 1 1 calc R . .
H14C H 1.0632 -0.2731 0.6254 0.044 Uiso 1 1 calc R . .
C15 C 1.2126(2) -0.1335(2) 0.57992(5) 0.0259(5) Uani 1 1 d . . .
H15A H 1.1349 -0.1889 0.5697 0.039 Uiso 1 1 calc R . .
H15B H 1.3068 -0.1835 0.5817 0.039 Uiso 1 1 calc R . .
H15C H 1.2292 -0.0552 0.5662 0.039 Uiso 1 1 calc R . .
C16 C 0.9357(2) 0.00918(19) 0.58380(5) 0.0203(4) Uani 1 1 d . . .
H16 H 0.9773 -0.0265 0.564 0.024 Uiso 1 1 calc R . .
C17 C 0.8023(2) 0.0805(2) 0.58132(5) 0.0201(4) Uani 1 1 d . . .
C18 C 0.7459(2) 0.1353(2) 0.61046(5) 0.0206(4) Uani 1 1 d . . .
H18 H 0.6558 0.1859 0.6096 0.025 Uiso 1 1 calc R . .
C19 C 0.7166(2) 0.0965(2) 0.54849(5) 0.021 Uani 1 1 d . . .
C20 C 0.5635(3) 0.0282(2) 0.55178(6) 0.034 Uani 1 1 d . . .
H20A H 0.579 -0.0653 0.5568 0.051 Uiso 1 1 calc R . .
H20B H 0.5078 0.0365 0.5309 0.051 Uiso 1 1 calc R . .
H20C H 0.5058 0.0694 0.5697 0.051 Uiso 1 1 calc R . .
C21 C 0.8003(3) 0.0350(3) 0.51920(5) 0.0367(6) Uani 1 1 d . . .
H21A H 0.8998 0.0762 0.517 0.055 Uiso 1 1 calc R . .
H21B H 0.7424 0.0491 0.4988 0.055 Uiso 1 1 calc R . .
H21C H 0.8126 -0.0597 0.523 0.055 Uiso 1 1 calc R . .
C22 C 0.6911(3) 0.2423(2) 0.54099(6) 0.0350(6) Uani 1 1 d . . .
H22A H 0.6357 0.283 0.5594 0.053 Uiso 1 1 calc R . .
H22B H 0.6325 0.251 0.5205 0.053 Uiso 1 1 calc R . .
H22C H 0.7887 0.2863 0.5383 0.053 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 0 '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 0.006 '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
N6 C1 C2 109.96(17) . . ?
N6 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N6 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
O3 C2 C1 111.64(18) . . ?
O3 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
O3 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108 . . ?
C2 O3 C4 109.84(15) . . ?
O3 C4 C5 111.40(17) . . ?
O3 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
O3 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108 . . ?
N6 C5 C4 109.46(17) . . ?
N6 C5 H5A 109.8 . . ?
C4 C5 H5A 109.8 . . ?
N6 C5 H5B 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
C1 N6 C5 108.82(16) . . ?
C1 N6 C7 110.43(16) . . ?
C5 N6 C7 112.20(16) . . ?
N6 C7 C8 110.55(16) . . ?
N6 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N6 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C18 C8 C9 119.58(18) . . ?
C18 C8 C7 121.55(18) . . ?
C9 C8 C7 118.87(18) . . ?
O10 C9 C8 119.00(18) . . ?
O10 C9 C11 119.81(18) . . ?
C8 C9 C11 121.18(18) . . ?
C9 O10 H10 105.7(18) . . ?
C16 C11 C9 116.35(18) . . ?
C16 C11 C12 121.58(17) . . ?
C9 C11 C12 122.07(17) . . ?
C15 C12 C11 112.27(16) . . ?
C15 C12 C13 107.78(17) . . ?
C11 C12 C13 109.64(16) . . ?
C15 C12 C14 107.35(17) . . ?
C11 C12 C14 110.31(16) . . ?
C13 C12 C14 109.41(17) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 . . ?
C17 C16 C11 124.17(18) . . ?
C17 C16 H16 117.9 . . ?
C11 C16 H16 117.9 . . ?
C16 C17 C18 116.97(18) . . ?
C16 C17 C19 122.61(18) . . ?
C18 C17 C19 120.40(18) . . ?
C8 C18 C17 121.60(19) . . ?
C8 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C22 C19 C21 108.38(18) . . ?
C22 C19 C20 109.01(18) . . ?
C21 C19 C20 108.22(18) . . ?
C22 C19 C17 110.28(17) . . ?
C21 C19 C17 112.41(17) . . ?
C20 C19 C17 108.48(17) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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
C1 N6 1.462(3) . ?
C1 C2 1.507(3) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 O3 1.418(3) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
O3 C4 1.429(2) . ?
C4 C5 1.511(3) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 N6 1.465(3) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
N6 C7 1.473(3) . ?
C7 C8 1.508(3) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 C18 1.383(3) . ?
C8 C9 1.398(3) . ?
C9 O10 1.374(2) . ?
C9 C11 1.402(3) . ?
O10 H10 0.88(3) . ?
C11 C16 1.398(3) . ?
C11 C12 1.533(3) . ?
C12 C15 1.529(3) . ?
C12 C13 1.535(3) . ?
C12 C14 1.541(3) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C17 1.390(3) . ?
C16 H16 0.95 . ?
C17 C18 1.391(3) . ?
C17 C19 1.533(3) . ?
C18 H18 0.95 . ?
C19 C22 1.526(3) . ?
C19 C21 1.527(3) . ?
C19 C20 1.529(3) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 C1 C2 O3 58.6(2) . . . . ?
C1 C2 O3 C4 -57.8(2) . . . . ?
C2 O3 C4 C5 58.1(2) . . . . ?
O3 C4 C5 N6 -58.8(2) . . . . ?
C2 C1 N6 C5 -57.9(2) . . . . ?
C2 C1 N6 C7 178.57(17) . . . . ?
C4 C5 N6 C1 58.0(2) . . . . ?
C4 C5 N6 C7 -179.52(17) . . . . ?
C1 N6 C7 C8 -71.3(2) . . . . ?
C5 N6 C7 C8 167.09(16) . . . . ?
N6 C7 C8 C18 125.7(2) . . . . ?
N6 C7 C8 C9 -54.2(2) . . . . ?
C18 C8 C9 O10 -176.24(18) . . . . ?
C7 C8 C9 O10 3.7(3) . . . . ?
C18 C8 C9 C11 4.4(3) . . . . ?
C7 C8 C9 C11 -175.61(18) . . . . ?
O10 C9 C11 C16 177.15(17) . . . . ?
C8 C9 C11 C16 -3.5(3) . . . . ?
O10 C9 C11 C12 -3.4(3) . . . . ?
C8 C9 C11 C12 175.92(18) . . . . ?
C16 C11 C12 C15 2.3(3) . . . . ?
C9 C11 C12 C15 -177.15(18) . . . . ?
C16 C11 C12 C13 122.0(2) . . . . ?
C9 C11 C12 C13 -57.4(2) . . . . ?
C16 C11 C12 C14 -117.4(2) . . . . ?
C9 C11 C12 C14 63.2(2) . . . . ?
C9 C11 C16 C17 0.3(3) . . . . ?
C12 C11 C16 C17 -179.11(18) . . . . ?
C11 C16 C17 C18 1.9(3) . . . . ?
C11 C16 C17 C19 -176.47(18) . . . . ?
C9 C8 C18 C17 -2.1(3) . . . . ?
C7 C8 C18 C17 177.99(18) . . . . ?
C16 C17 C18 C8 -1.0(3) . . . . ?
C19 C17 C18 C8 177.38(18) . . . . ?
C16 C17 C19 C22 -125.4(2) . . . . ?
C18 C17 C19 C22 56.3(3) . . . . ?
C16 C17 C19 C21 -4.4(3) . . . . ?
C18 C17 C19 C21 177.34(19) . . . . ?
C16 C17 C19 C20 115.3(2) . . . . ?
C18 C17 C19 C20 -63.0(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 653572
