#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:01:21 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178709 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/20/4082048.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_4082048
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 Mg N4 O4.2C4 H8 O'
_chemical_formula_sum            'C48 H54 Mg N4 O6'
_chemical_formula_weight         807.26
_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                 103.192(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1711(14)
_cell_length_b                   13.917(3)
_cell_length_c                   15.184(2)
_cell_measurement_reflns_used    43
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      19.067
_cell_measurement_theta_min      2.098
_cell_volume                     2092.6(6)
_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_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39411
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  1.760
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0759
_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)+(0.1104P)²+2.5474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1989
_refine_ls_wR_factor_ref         0.2398
_reflns_number_gt                3053
_reflns_number_total             4799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400940f_si_002.cif
_cod_data_source_block           2.2thf
_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        2092.5(6)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4082048
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
Mg1 Mg 0.5000 0.0000 0.0000 0.0295(3) Uani 1 2 d S
N1 N 0.3647(2) -0.13217(17) 0.12796(15) 0.0290(5) Uani 1 1 d .
N2 N 0.4004(2) -0.12434(16) 0.05227(15) 0.0278(5) Uani 1 1 d .
O1 O 0.5123(2) 0.04758(15) 0.12192(13) 0.0375(5) Uani 1 1 d .
O2 O 0.6904(2) -0.06884(18) 0.04241(15) 0.0455(6) Uani 1 1 d .
C1 C 0.4681(3) 0.0212(2) 0.19057(18) 0.0308(6) Uani 1 1 d .
C2 C 0.4891(3) 0.0832(2) 0.2680(2) 0.0392(7) Uani 1 1 d .
H2 H 0.5346 0.1409 0.2666 0.047 Uiso 1 1 calc R
C3 C 0.4450(3) 0.0604(2) 0.3429(2) 0.0397(7) Uani 1 1 d .
H3 H 0.4611 0.1029 0.3914 0.048 Uiso 1 1 calc R
C4 C 0.3753(3) -0.0260(2) 0.34981(19) 0.0348(6) Uani 1 1 d .
C5 C 0.3289(3) -0.0495(3) 0.4282(2) 0.0434(8) Uani 1 1 d .
H5 H 0.3459 -0.0075 0.4771 0.052 Uiso 1 1 calc R
C6 C 0.2608(4) -0.1316(3) 0.4335(2) 0.0513(9) Uani 1 1 d .
H6 H 0.2300 -0.1457 0.4853 0.062 Uiso 1 1 calc R
C7 C 0.2370(4) -0.1947(3) 0.3611(2) 0.0517(9) Uani 1 1 d .
H7 H 0.1913 -0.2519 0.3650 0.062 Uiso 1 1 calc R
C8 C 0.2802(3) -0.1741(2) 0.2833(2) 0.0424(7) Uani 1 1 d .
H8 H 0.2620 -0.2172 0.2352 0.051 Uiso 1 1 calc R
C9 C 0.3509(3) -0.0894(2) 0.27595(18) 0.0321(6) Uani 1 1 d .
C10 C 0.3974(3) -0.0652(2) 0.19492(18) 0.0303(6) Uani 1 1 d .
C20 C 0.3478(3) -0.2039(2) -0.00439(18) 0.0293(6) Uani 1 1 d .
C21 C 0.2204(3) -0.2401(2) -0.0067(2) 0.0361(7) Uani 1 1 d .
H21 H 0.1672 -0.2127 0.0290 0.043 Uiso 1 1 calc R
C22 C 0.1726(4) -0.3171(2) -0.0622(2) 0.0456(8) Uani 1 1 d .
H22 H 0.0861 -0.3405 -0.0650 0.055 Uiso 1 1 calc R
C23 C 0.2522(4) -0.3594(2) -0.1134(2) 0.0501(9) Uani 1 1 d .
H23 H 0.2206 -0.4122 -0.1496 0.060 Uiso 1 1 calc R
C24 C 0.3787(4) -0.3229(2) -0.1110(2) 0.0476(8) Uani 1 1 d .
H24 H 0.4323 -0.3514 -0.1457 0.057 Uiso 1 1 calc R
C25 C 0.4269(3) -0.2448(2) -0.0575(2) 0.0362(7) Uani 1 1 d .
H25 H 0.5118 -0.2197 -0.0572 0.043 Uiso 1 1 calc R
C26 C 0.8039(4) -0.0538(3) 0.0044(3) 0.0585(10) Uani 1 1 d .
H26A H 0.8336 0.0125 0.0128 0.070 Uiso 1 1 calc R
H26B H 0.7804 -0.0675 -0.0600 0.070 Uiso 1 1 calc R
C27 C 0.9130(4) -0.1194(4) 0.0512(3) 0.0670(11) Uani 1 1 d .
H27A H 0.9315 -0.1680 0.0098 0.080 Uiso 1 1 calc R
H27B H 0.9954 -0.0839 0.0753 0.080 Uiso 1 1 calc R
C28 C 0.8613(5) -0.1640(4) 0.1251(3) 0.0762(13) Uani 1 1 d .
H28A H 0.9273 -0.1582 0.1821 0.091 Uiso 1 1 calc R
H28B H 0.8426 -0.2317 0.1128 0.091 Uiso 1 1 calc R
C29 C 0.7360(4) -0.1125(3) 0.1295(3) 0.0613(11) Uani 1 1 d .
H29A H 0.6687 -0.1568 0.1418 0.074 Uiso 1 1 calc R
H29B H 0.7538 -0.0640 0.1767 0.074 Uiso 1 1 calc R
O1D O 0.8543(9) 0.1408(6) 0.2418(5) 0.198(3) Uani 1 1 d .
C3D C 1.0580(7) 0.0705(9) 0.2784(8) 0.186(5) Uani 1 1 d .
H3D1 H 1.1405 0.1061 0.2802 0.224 Uiso 1 1 calc R
H3D2 H 1.0765 0.0028 0.2722 0.224 Uiso 1 1 calc R
C2D C 1.0150(14) 0.0857(7) 0.3581(7) 0.207(7) Uani 1 1 d .
H2D1 H 1.0315 0.0295 0.3969 0.249 Uiso 1 1 calc R
H2D2 H 1.0605 0.1406 0.3910 0.249 Uiso 1 1 calc R
C4D C 0.9571(7) 0.1010(10) 0.2045(6) 0.186(6) Uani 1 1 d .
H4D1 H 0.9227 0.0471 0.1655 0.223 Uiso 1 1 calc R
H4D2 H 0.9924 0.1487 0.1695 0.223 Uiso 1 1 calc R
C1D C 0.8731(9) 0.1035(9) 0.3270(6) 0.191(6) Uani 1 1 d .
H1D1 H 0.8425 0.1486 0.3668 0.230 Uiso 1 1 calc R
H1D2 H 0.8227 0.0442 0.3259 0.230 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 180.00(12) . 3_655
O1 Mg1 O2 89.49(9) . 3_655
O1 Mg1 O2 90.51(9) 3_655 3_655
O1 Mg1 O2 90.51(9) . .
O1 Mg1 O2 89.49(9) 3_655 .
O2 Mg1 O2 180.00(16) 3_655 .
O1 Mg1 N2 97.95(8) . 3_655
O1 Mg1 N2 82.05(8) 3_655 3_655
O2 Mg1 N2 89.95(8) 3_655 3_655
O2 Mg1 N2 90.05(8) . 3_655
O1 Mg1 N2 82.05(8) . .
O1 Mg1 N2 97.95(8) 3_655 .
O2 Mg1 N2 90.05(8) 3_655 .
O2 Mg1 N2 89.95(8) . .
N2 Mg1 N2 180.00(7) 3_655 .
N2 N1 C10 122.5(2) . .
N1 N2 C20 109.2(2) . .
N1 N2 Mg1 128.65(18) . .
C20 N2 Mg1 121.50(16) . .
C1 O1 Mg1 136.09(19) . .
C26 O2 C29 108.5(3) . .
C26 O2 Mg1 125.4(2) . .
C29 O2 Mg1 123.4(2) . .
O1 C1 C10 124.1(3) . .
O1 C1 C2 118.8(3) . .
C10 C1 C2 117.1(2) . .
C3 C2 C1 122.2(3) . .
C2 C3 C4 122.0(3) . .
C9 C4 C5 119.6(3) . .
C9 C4 C3 118.4(3) . .
C5 C4 C3 121.9(3) . .
C6 C5 C4 121.4(3) . .
C5 C6 C7 119.2(3) . .
C8 C7 C6 121.0(3) . .
C7 C8 C9 120.8(3) . .
C8 C9 C4 117.8(3) . .
C8 C9 C10 122.4(3) . .
C4 C9 C10 119.8(3) . .
N1 C10 C1 126.0(2) . .
N1 C10 C9 113.7(2) . .
C1 C10 C9 120.3(2) . .
C25 C20 C21 120.1(3) . .
C25 C20 N2 118.8(2) . .
C21 C20 N2 121.1(2) . .
C22 C21 C20 119.7(3) . .
C23 C22 C21 120.4(3) . .
C24 C23 C22 119.6(3) . .
C25 C24 C23 120.8(3) . .
C24 C25 C20 119.4(3) . .
O2 C26 C27 107.6(3) . .
C28 C27 C26 105.3(3) . .
C27 C28 C29 106.9(3) . .
O2 C29 C28 105.3(3) . .
C1D O1D C4D 105.9(6) . .
C4D C3D C2D 109.4(8) . .
C1D C2D C3D 103.4(6) . .
C3D C4D O1D 105.8(8) . .
C2D C1D O1D 106.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.943(2) .
Mg1 O1 1.943(2) 3_655
Mg1 O2 2.125(2) 3_655
Mg1 O2 2.125(2) .
Mg1 N2 2.240(2) 3_655
Mg1 N2 2.240(2) .
N1 N2 1.286(3) .
N1 C10 1.363(4) .
N2 C20 1.429(4) .
O1 C1 1.279(3) .
O2 C26 1.419(4) .
O2 C29 1.433(4) .
C1 C10 1.411(4) .
C1 C2 1.434(4) .
C2 C3 1.353(4) .
C3 C4 1.412(5) .
C4 C9 1.404(4) .
C4 C5 1.415(4) .
C5 C6 1.349(5) .
C6 C7 1.385(5) .
C7 C8 1.381(4) .
C8 C9 1.399(4) .
C9 C10 1.455(4) .
C20 C25 1.385(4) .
C20 C21 1.383(4) .
C21 C22 1.382(4) .
C22 C23 1.376(5) .
C23 C24 1.375(5) .
C24 C25 1.378(5) .
C26 C27 1.487(5) .
C27 C28 1.481(6) .
C28 C29 1.477(6) .
O1D C1D 1.366(9) .
O1D C4D 1.411(10) .
C3D C4D 1.402(10) .
C3D C2D 1.393(14) .
C2D C1D 1.435(13) .
