#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:17:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178742 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/53/4085301.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_4085301
loop_
_publ_author_name
'García-Valle, Francisco M.'
'Estivill, Robert'
'Gallegos, Carlos'
'Cuenca, Tomás'
'Mosquera, Marta E. G.'
'Tabernero, Vanessa'
'Cano, Jesús'
_publ_section_title
;
 Metal and Ligand-Substituent Effects in the Immortal Polymerization
 ofrac-Lactide with Li, Na, and K Phenoxo-imine Complexes
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              477
_journal_paper_doi               10.1021/om501000b
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C50 H34 Li2 N2 O4.2 C7 H8'
_chemical_formula_sum            'C64 H50 Li2 N2 O4'
_chemical_formula_weight         924.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.53(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.949(6)
_cell_length_b                   10.441(3)
_cell_length_c                   19.846(6)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      19.65
_cell_measurement_theta_min      2.87
_cell_volume                     3267.0(18)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01
_diffrn_orient_matrix_UB_12      0
_diffrn_orient_matrix_UB_13      0
_diffrn_orient_matrix_UB_21      0
_diffrn_orient_matrix_UB_22      0.01
_diffrn_orient_matrix_UB_23      0
_diffrn_orient_matrix_UB_31      0
_diffrn_orient_matrix_UB_32      0
_diffrn_orient_matrix_UB_33      0.01
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1292
_diffrn_reflns_av_sigmaI/netI    0.1370
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            71706
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.10
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.06
_exptl_absorpt_correction_T_max  1.454
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.940
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.454
_exptl_crystal_size_min          0.408
_platon_squeeze_details
;
;
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1834
_refine_ls_R_factor_gt           0.0983
_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)+(0.1561P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2461
_refine_ls_wR_factor_ref         0.2803
_reflns_number_gt                2552
_reflns_number_total             5729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501000b_si_002.cif
_cod_data_source_block           1b2C7H8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 

 Adding full bibliography for 4085301--4085306.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4085301
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Li1 Li 0.5449(4) 0.9804(6) 0.4626(3) 0.0405(15) Uani 1 1 d .
N1 N 0.34732(19) 0.9225(3) 0.52905(16) 0.0363(8) Uani 1 1 d .
O1 O 0.42742(14) 1.0268(2) 0.43485(12) 0.0327(6) Uani 1 1 d .
O2 O 0.54895(17) 0.8127(2) 0.42016(13) 0.0465(7) Uani 1 1 d .
C1 C 0.2896(2) 0.9081(3) 0.4678(2) 0.0370(9) Uani 1 1 d .
H1 H 0.2442 0.8576 0.4673 0.044 Uiso 1 1 calc R
C2 C 0.2832(2) 0.9587(3) 0.39772(19) 0.0349(9) Uani 1 1 d .
C3 C 0.3512(2) 1.0224(3) 0.38543(19) 0.0324(9) Uani 1 1 d .
C4 C 0.3293(2) 1.0813(3) 0.31467(18) 0.0316(9) Uani 1 1 d .
C5 C 0.2490(2) 1.0662(4) 0.2648(2) 0.0401(10) Uani 1 1 d .
H5 H 0.2367 1.1046 0.2198 0.048 Uiso 1 1 calc R
C6 C 0.1833(2) 0.9970(4) 0.2760(2) 0.0436(10) Uani 1 1 d .
C7 C 0.2041(2) 0.9468(4) 0.3432(2) 0.0416(10) Uani 1 1 d .
H7 H 0.1627 0.9014 0.3534 0.050 Uiso 1 1 calc R
C8 C 0.0951(3) 0.9852(5) 0.2169(2) 0.0614(13) Uani 1 1 d .
C9 C 0.0931(5) 0.9957(13) 0.1435(3) 0.209(6) Uani 1 1 d .
H9A H 0.1367 0.9425 0.1381 0.314 Uiso 1 1 calc R
H9B H 0.1027 1.0831 0.1336 0.314 Uiso 1 1 calc R
H9C H 0.0388 0.9683 0.1101 0.314 Uiso 1 1 calc R
C10 C 0.3302(2) 0.8670(3) 0.58844(19) 0.0359(9) Uani 1 1 d .
C11 C 0.0335(5) 1.0518(15) 0.2373(6) 0.309(10) Uani 1 1 d .
H11A H 0.0413 1.0308 0.2864 0.463 Uiso 1 1 calc R
H11B H -0.0225 1.0267 0.2059 0.463 Uiso 1 1 calc R
H11C H 0.0402 1.1424 0.2333 0.463 Uiso 1 1 calc R
C12 C 0.3963(2) 1.1576(4) 0.2953(2) 0.0417(10) Uani 1 1 d .
C13 C 0.4404(3) 1.2584(4) 0.3529(2) 0.0542(12) Uani 1 1 d .
H13A H 0.4813 1.3040 0.3392 0.081 Uiso 1 1 calc R
H13B H 0.4684 1.2169 0.3987 0.081 Uiso 1 1 calc R
H13C H 0.3989 1.3174 0.3570 0.081 Uiso 1 1 calc R
C14 C 0.4645(2) 1.0651(4) 0.2879(2) 0.0514(11) Uani 1 1 d .
H14A H 0.5058 1.1131 0.2759 0.077 Uiso 1 1 calc R
H14B H 0.4378 1.0039 0.2502 0.077 Uiso 1 1 calc R
H14C H 0.4918 1.0209 0.3329 0.077 Uiso 1 1 calc R
C15 C 0.3577(3) 1.2268(4) 0.2232(2) 0.0586(12) Uani 1 1 d .
H15A H 0.4013 1.2731 0.2133 0.088 Uiso 1 1 calc R
H15B H 0.3152 1.2856 0.2253 0.088 Uiso 1 1 calc R
H15C H 0.3324 1.1654 0.1854 0.088 Uiso 1 1 calc R
C17 C 0.0667(6) 0.8485(10) 0.2096(5) 0.210(5) Uani 1 1 d .
H17A H 0.1060 0.7966 0.1971 0.315 Uiso 1 1 calc R
H17B H 0.0114 0.8417 0.1723 0.315 Uiso 1 1 calc R
H17C H 0.0643 0.8194 0.2547 0.315 Uiso 1 1 calc R
C21 C 0.3231(3) 0.9437(4) 0.6423(2) 0.0500(11) Uani 1 1 d .
H21 H 0.3311 1.0316 0.6406 0.060 Uiso 1 1 calc R
C22 C 0.3045(3) 0.8928(5) 0.6985(2) 0.0621(13) Uani 1 1 d .
H22 H 0.2972 0.9463 0.7332 0.074 Uiso 1 1 calc R
C23 C 0.2968(3) 0.7627(5) 0.7033(2) 0.0597(13) Uani 1 1 d .
H23 H 0.2864 0.7279 0.7424 0.072 Uiso 1 1 calc R
C24 C 0.3043(3) 0.6844(5) 0.6514(2) 0.0608(13) Uani 1 1 d .
H24 H 0.2985 0.5963 0.6546 0.073 Uiso 1 1 calc R
C25 C 0.3207(2) 0.7362(4) 0.5933(2) 0.0447(10) Uani 1 1 d .
H25 H 0.3253 0.6826 0.5575 0.054 Uiso 1 1 calc R
C26 C 0.6164(3) 0.7308(4) 0.4617(2) 0.0570(12) Uani 1 1 d .
H26A H 0.6360 0.7544 0.5125 0.068 Uiso 1 1 calc R
H26B H 0.6636 0.7379 0.4454 0.068 Uiso 1 1 calc R
C27 C 0.5837(4) 0.6000(5) 0.4519(4) 0.0965(19) Uani 1 1 d .
H27A H 0.5992 0.5569 0.4982 0.116 Uiso 1 1 calc R
H27B H 0.6067 0.5518 0.4215 0.116 Uiso 1 1 calc R
C28 C 0.4900(6) 0.6100(6) 0.4167(4) 0.137(3) Uani 1 1 d .
H28A H 0.4683 0.5475 0.3781 0.164 Uiso 1 1 calc R
H28B H 0.4632 0.5959 0.4517 0.164 Uiso 1 1 calc R
C29 C 0.4741(3) 0.7390(4) 0.3881(3) 0.0774(16) Uani 1 1 d .
H29A H 0.4583 0.7373 0.3359 0.093 Uiso 1 1 calc R
H29B H 0.4279 0.7768 0.3990 0.093 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'
Li Li -0.0003 0.0001 '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'
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 Li1 O1 98.0(3) 3_676 .
O1 Li1 O2 112.9(3) 3_676 .
O1 Li1 O2 107.4(3) . .
O1 Li1 N1 94.0(3) 3_676 3_676
O1 Li1 N1 134.4(3) . 3_676
O2 Li1 N1 107.9(3) . 3_676
O1 Li1 Li1 49.1(2) 3_676 3_676
O1 Li1 Li1 48.8(2) . 3_676
O2 Li1 Li1 121.6(4) . 3_676
N1 Li1 Li1 126.0(4) 3_676 3_676
C1 N1 C10 115.2(3) . .
C1 N1 Li1 119.5(3) . 3_676
C10 N1 Li1 125.3(3) . 3_676
C3 O1 Li1 125.9(3) . 3_676
C3 O1 Li1 147.3(3) . .
Li1 O1 Li1 82.0(3) 3_676 .
C29 O2 C26 109.3(3) . .
C29 O2 Li1 120.8(3) . .
C26 O2 Li1 115.8(3) . .
N1 C1 C2 129.8(3) . .
C7 C2 C3 121.3(3) . .
C7 C2 C1 115.2(3) . .
C3 C2 C1 123.4(3) . .
O1 C3 C2 121.8(3) . .
O1 C3 C4 122.9(3) . .
C2 C3 C4 115.3(3) . .
C5 C4 C3 119.0(3) . .
C5 C4 C12 120.4(3) . .
C3 C4 C12 120.6(3) . .
C4 C5 C6 125.3(3) . .
C7 C6 C5 114.7(4) . .
C7 C6 C8 123.5(4) . .
C5 C6 C8 121.7(4) . .
C6 C7 C2 124.2(3) . .
C11 C8 C9 119.9(7) . .
C11 C8 C17 104.3(9) . .
C9 C8 C17 95.0(7) . .
C11 C8 C6 110.7(5) . .
C9 C8 C6 114.9(5) . .
C17 C8 C6 109.9(5) . .
C21 C10 C25 118.4(3) . .
C21 C10 N1 120.3(3) . .
C25 C10 N1 121.3(3) . .
C15 C12 C13 107.5(3) . .
C15 C12 C4 112.2(3) . .
C13 C12 C4 111.6(3) . .
C15 C12 C14 106.5(3) . .
C13 C12 C14 108.8(3) . .
C4 C12 C14 110.0(3) . .
C10 C21 C22 121.2(4) . .
C21 C22 C23 119.8(4) . .
C24 C23 C22 120.4(4) . .
C23 C24 C25 119.9(4) . .
C10 C25 C24 120.4(4) . .
O2 C26 C27 107.4(4) . .
C26 C27 C28 106.5(4) . .
C29 C28 C27 105.2(5) . .
O2 C29 C28 108.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O1 1.915(7) 3_676
Li1 O1 1.923(7) .
Li1 O2 1.956(7) .
Li1 N1 2.042(7) 3_676
Li1 Li1 2.519(12) 3_676
N1 C1 1.258(4) .
N1 C10 1.435(4) .
N1 Li1 2.042(7) 3_676
O1 C3 1.305(4) .
O1 Li1 1.915(7) 3_676
O2 C29 1.419(5) .
O2 C26 1.424(4) .
C1 C2 1.454(5) .
C2 C7 1.385(5) .
C2 C3 1.427(5) .
C3 C4 1.451(5) .
C4 C5 1.367(5) .
C4 C12 1.547(5) .
C5 C6 1.411(5) .
C6 C7 1.354(5) .
C6 C8 1.529(6) .
C8 C11 1.432(10) .
C8 C9 1.449(8) .
C8 C17 1.497(10) .
C10 C21 1.376(5) .
C10 C25 1.382(5) .
C12 C15 1.520(5) .
C12 C13 1.532(5) .
C12 C14 1.553(5) .
C21 C22 1.372(6) .
C22 C23 1.371(7) .
C23 C24 1.357(6) .
C24 C25 1.391(5) .
C26 C27 1.460(7) .
C27 C28 1.486(9) .
C28 C29 1.448(7) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.023 0.413 1274 257 ' '
