#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:01:21 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178709 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/20/4082047.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_4082047
loop_
_publ_author_name
'Gallegos, Carlos'
'Tabernero, Vanessa'
'Garc\?ía-Valle, Francisco M.'
'Mosquera, Marta E. G.'
'Cuenca, Tomás'
'Cano, Jesús'
_publ_section_title
;
 Synthesis and Structure of Homo- and Heterometallic Lithium--Magnesium
 Complexes and Their Reactivity in the ROP ofrac-Lactide
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6624
_journal_paper_doi               10.1021/om400940f
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C40 H38 Li N4 O4.2C4 H8 O'
_chemical_formula_sum            'C48 H54 Li2 N4 O6'
_chemical_formula_weight         796.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.890(2)
_cell_length_b                   15.632(3)
_cell_length_c                   14.782(3)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      19.765
_cell_measurement_theta_min      2.897
_cell_volume                     2209.4(8)
_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, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37203
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.240
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.43
_platon_squeeze_details
;
;
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0646
_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)+(0.1410P)²+0.4193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1971
_refine_ls_wR_factor_ref         0.2208
_reflns_number_gt                2826
_reflns_number_total             3870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400940f_si_002.cif
_cod_data_source_block           1.2THF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2209.3(8)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4082047
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.0325(4) 0.0786(2) 0.0099(3) 0.0411(9) Uani 1 1 d .
N1 N -0.14439(18) 0.15352(11) 0.12580(12) 0.0337(5) Uani 1 1 d .
N2 N -0.09697(18) 0.15965(11) 0.05288(12) 0.0336(5) Uani 1 1 d .
O1 O -0.00115(19) -0.00357(10) 0.09440(11) 0.0447(5) Uani 1 1 d .
O2 O 0.21690(17) 0.12738(12) 0.02566(13) 0.0521(5) Uani 1 1 d .
C1 C -0.0438(3) 0.00926(15) 0.16904(16) 0.0408(6) Uani 1 1 d .
C2 C -0.0323(3) -0.05754(16) 0.23705(18) 0.0544(7) Uani 1 1 d .
H2 H 0.0052 -0.1098 0.2256 0.065 Uiso 1 1 calc R
C3 C -0.0734(3) -0.04810(18) 0.31734(19) 0.0583(7) Uani 1 1 d .
H3 H -0.0619 -0.0936 0.3592 0.070 Uiso 1 1 calc R
C4 C -0.1329(3) 0.02859(17) 0.33920(17) 0.0467(6) Uani 1 1 d .
C5 C -0.1721(3) 0.0398(2) 0.42407(19) 0.0576(7) Uani 1 1 d .
H5 H -0.1596 -0.0050 0.4668 0.069 Uiso 1 1 calc R
C6 C -0.2273(3) 0.1145(2) 0.4444(2) 0.0624(8) Uani 1 1 d .
H6 H -0.2532 0.1210 0.5002 0.075 Uiso 1 1 calc R
C7 C -0.2445(3) 0.1812(2) 0.38010(19) 0.0559(7) Uani 1 1 d .
H7 H -0.2814 0.2330 0.3936 0.067 Uiso 1 1 calc R
C8 C -0.2079(2) 0.17202(17) 0.29692(17) 0.0441(6) Uani 1 1 d .
H8 H -0.2211 0.2177 0.2553 0.053 Uiso 1 1 calc R
C9 C -0.1513(2) 0.09600(15) 0.27345(15) 0.0376(6) Uani 1 1 d .
C10 C -0.1078(2) 0.08575(14) 0.18692(15) 0.0351(5) Uani 1 1 d .
C20 C -0.1541(2) 0.23069(13) -0.00440(15) 0.0338(5) Uani 1 1 d .
C21 C -0.2814(2) 0.26779(15) -0.00442(17) 0.0427(6) Uani 1 1 d .
H21 H -0.3329 0.2472 0.0355 0.051 Uiso 1 1 calc R
C22 C -0.3314(3) 0.33501(17) -0.06349(19) 0.0522(7) Uani 1 1 d .
H22 H -0.4178 0.3589 -0.0641 0.063 Uiso 1 1 calc R
C23 C -0.2549(3) 0.36773(18) -0.12218(19) 0.0576(7) Uani 1 1 d .
H23 H -0.2885 0.4138 -0.1612 0.069 Uiso 1 1 calc R
C24 C -0.1286(3) 0.33083(19) -0.12159(19) 0.0577(7) Uani 1 1 d .
H24 H -0.0763 0.3523 -0.1606 0.069 Uiso 1 1 calc R
C25 C -0.0783(3) 0.26213(17) -0.06371(16) 0.0459(6) Uani 1 1 d .
H25 H 0.0066 0.2371 -0.0648 0.055 Uiso 1 1 calc R
C26 C 0.2757(3) 0.1750(3) 0.1092(2) 0.0736(9) Uani 1 1 d .
H26A H 0.2653 0.1440 0.1639 0.088 Uiso 1 1 calc R
H26B H 0.2303 0.2302 0.1072 0.088 Uiso 1 1 calc R
C27 C 0.4275(3) 0.1858(3) 0.1119(3) 0.0891(12) Uani 1 1 d .
H27A H 0.4850 0.1853 0.1758 0.107 Uiso 1 1 calc R
H27B H 0.4431 0.2389 0.0822 0.107 Uiso 1 1 calc R
C28 C 0.4592(4) 0.1097(3) 0.0581(4) 0.1104(16) Uani 1 1 d .
H28A H 0.5212 0.1260 0.0197 0.132 Uiso 1 1 calc R
H28B H 0.5038 0.0649 0.1007 0.132 Uiso 1 1 calc R
C29 C 0.3258(3) 0.0800(3) -0.0004(3) 0.0809(10) Uani 1 1 d .
H29A H 0.3217 0.0895 -0.0659 0.097 Uiso 1 1 calc R
H29B H 0.3147 0.0193 0.0091 0.097 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'
Li Li -0.0003 0.0001 '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 95.61(19) . 3
O1 Li1 O2 120.7(2) . .
O1 Li1 O2 107.12(19) 3 .
O1 Li1 N2 89.18(16) . .
O1 Li1 N2 131.2(2) 3 .
O2 Li1 N2 111.7(2) . .
O1 Li1 Li1 48.13(14) . 3
O1 Li1 Li1 47.48(14) 3 3
O2 Li1 Li1 126.8(3) . 3
N2 Li1 Li1 118.8(2) . 3
N2 N1 C10 121.07(17) . .
N1 N2 C20 112.52(17) . .
N1 N2 Li1 127.95(18) . .
C20 N2 Li1 119.39(17) . .
C1 O1 Li1 127.77(18) . .
C1 O1 Li1 140.12(19) . 3
Li1 O1 Li1 84.39(19) . 3
C26 O2 C29 109.4(2) . .
C26 O2 Li1 118.1(2) . .
C29 O2 Li1 120.8(2) . .
O1 C1 C10 123.5(2) . .
O1 C1 C2 120.0(2) . .
C10 C1 C2 116.4(2) . .
C3 C2 C1 123.1(2) . .
C2 C3 C4 121.9(2) . .
C3 C4 C9 117.7(2) . .
C3 C4 C5 122.3(2) . .
C9 C4 C5 120.0(2) . .
C6 C5 C4 121.4(3) . .
C5 C6 C7 118.7(2) . .
C8 C7 C6 121.2(3) . .
C7 C8 C9 121.7(2) . .
C8 C9 C4 117.0(2) . .
C8 C9 C10 122.6(2) . .
C4 C9 C10 120.4(2) . .
N1 C10 C1 125.7(2) . .
N1 C10 C9 113.77(19) . .
C1 C10 C9 120.3(2) . .
C25 C20 C21 119.4(2) . .
C25 C20 N2 117.26(19) . .
C21 C20 N2 123.31(19) . .
C22 C21 C20 120.0(2) . .
C21 C22 C23 120.9(2) . .
C24 C23 C22 118.8(2) . .
C23 C24 C25 120.8(3) . .
C20 C25 C24 120.1(2) . .
O2 C26 C27 105.3(3) . .
C26 C27 C28 103.8(3) . .
C29 C28 C27 106.6(3) . .
O2 C29 C28 107.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O1 1.879(4) .
Li1 O1 1.899(4) 3
Li1 O2 1.935(4) .
Li1 N2 2.016(4) .
Li1 Li1 2.538(8) 3
N1 N2 1.284(2) .
N1 C10 1.379(3) .
N2 C20 1.423(3) .
O1 C1 1.293(3) .
O1 Li1 1.899(4) 3
O2 C26 1.432(4) .
O2 C29 1.439(3) .
C1 C10 1.409(3) .
C1 C2 1.434(4) .
C2 C3 1.357(4) .
C3 C4 1.409(4) .
C4 C9 1.413(3) .
C4 C5 1.415(3) .
C5 C6 1.354(4) .
C6 C7 1.392(4) .
C7 C8 1.375(3) .
C8 C9 1.394(3) .
C9 C10 1.459(3) .
C20 C25 1.381(3) .
C20 C21 1.386(3) .
C21 C22 1.375(4) .
C22 C23 1.387(4) .
C23 C24 1.374(4) .
C24 C25 1.384(4) .
C26 C27 1.501(4) .
C27 C28 1.507(6) .
C28 C29 1.456(5) .
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 0.500 0.000 287 34 ' '
2 0.500 1.000 0.500 287 34 ' '
