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#$Date: 2016-03-21 13:06:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178691 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/02/4080200.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_4080200
loop_
_publ_author_name
'Kratsch, Jochen'
'Kuzdrowska, Magdalena'
'Schmid, Matthias'
'Kazeminejad, Neda'
'Kaub, Christoph'
'Oña-Burgos, Pascual'
'Guillaume, Sophie M.'
'Roesky, Peter W.'
_publ_section_title
;
 Chiral Rare Earth Borohydride Complexes Supported by Amidinate Ligands:
 Synthesis, Structure, and Catalytic Activity in the Ring-Opening
 Polymerization ofrac-Lactide
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1230
_journal_paper_doi               10.1021/om301011v
_journal_volume                  32
_journal_year                    2013
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C31 H47 B2 N2 Nd O2'
_chemical_formula_sum            'C31 H47 B2 N2 Nd O2'
_chemical_formula_weight         645.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 116.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.223(3)
_cell_length_b                   12.679(3)
_cell_length_c                   10.765(2)
_cell_measurement_reflns_used    23980
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.13
_cell_volume                     1609.4(7)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Diamond 3.2g'
_computing_publication_material  'WinGX, Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'area detector'
_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  0.1488
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23264
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_T_max  0.9032
_exptl_absorpt_correction_T_min  0.7668
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.520
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3424
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0338
_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)+(0.0247P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                3419
_reflns_number_total             3424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301011v_si_002.cif
_cod_data_source_block           3
_cod_original_cell_volume        1609.3(6)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4080200
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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
C1 C 0.0000 0.2809(5) 0.0000 0.0235(11) Uani 1 2 d S
C2 C 0.0000 0.3990(5) 0.0000 0.0252(12) Uani 1 2 d S
C3 C -0.1020(4) 0.4539(4) -0.0604(4) 0.0299(9) Uani 1 1 d .
H11 H -0.1719 0.4167 -0.1015 0.036 Uiso 1 1 calc R
C4 C -0.1009(4) 0.5652(10) -0.0604(5) 0.0379(17) Uani 1 1 d .
H12 H -0.1703 0.6031 -0.1023 0.046 Uiso 1 1 calc R
C5 C 0.0000 0.6186(6) 0.0000 0.045(2) Uani 1 2 d S
H13 H 0.0000 0.6935 0.0000 0.054 Uiso 1 2 calc SR
C6 C -0.0150(4) 0.2764(3) 0.2184(4) 0.0256(8) Uani 1 1 d .
H2 H -0.0244 0.3539 0.1994 0.031 Uiso 1 1 calc R
C7 C -0.1178(4) 0.2365(4) 0.2338(5) 0.0315(10) Uani 1 1 d .
H3A H -0.1870 0.2499 0.1474 0.047 Uiso 1 1 calc R
H3B H -0.1224 0.2734 0.3111 0.047 Uiso 1 1 calc R
H3C H -0.1101 0.1606 0.2527 0.047 Uiso 1 1 calc R
C8 C 0.0948(4) 0.2589(4) 0.3493(4) 0.0286(9) Uani 1 1 d .
C9 C 0.1727(7) 0.3420(7) 0.4050(9) 0.0389(17) Uani 1 1 d .
H9 H 0.1547 0.4092 0.3612 0.047 Uiso 1 1 calc R
C10 C 0.2742(5) 0.3281(6) 0.5215(6) 0.0518(15) Uani 1 1 d .
H8 H 0.3258 0.3854 0.5567 0.062 Uiso 1 1 calc R
C11 C 0.3020(7) 0.2314(8) 0.5882(9) 0.056(3) Uani 1 1 d .
H7 H 0.3724 0.2220 0.6688 0.067 Uiso 1 1 calc R
C12 C 0.2263(5) 0.1489(5) 0.5364(5) 0.0492(14) Uani 1 1 d .
H6 H 0.2444 0.0826 0.5824 0.059 Uiso 1 1 calc R
C13 C 0.1229(4) 0.1620(4) 0.4166(4) 0.0366(10) Uani 1 1 d .
H5 H 0.0719 0.1043 0.3812 0.044 Uiso 1 1 calc R
C14 C 0.2717(5) 0.1704(5) 0.1921(6) 0.0338(13) Uani 1 1 d .
H23A H 0.2442 0.2225 0.2384 0.041 Uiso 1 1 calc R
H23B H 0.2694 0.2030 0.1072 0.041 Uiso 1 1 calc R
C15 C 0.3912(4) 0.1346(6) 0.2901(6) 0.0492(14) Uani 1 1 d .
H22A H 0.4391 0.1326 0.2413 0.059 Uiso 1 1 calc R
H22B H 0.4264 0.1827 0.3709 0.059 Uiso 1 1 calc R
C16 C 0.3777(5) 0.0254(5) 0.3365(6) 0.0480(17) Uani 1 1 d .
H21A H 0.4458 -0.0183 0.3584 0.058 Uiso 1 1 calc R
H21B H 0.3637 0.0284 0.4194 0.058 Uiso 1 1 calc R
C17 C 0.2762(5) -0.0170(5) 0.2120(6) 0.0350(14) Uani 1 1 d .
H20A H 0.2981 -0.0458 0.1423 0.042 Uiso 1 1 calc R
H20B H 0.2383 -0.0731 0.2397 0.042 Uiso 1 1 calc R
B B -0.0586(5) -0.0761(5) 0.1516(6) 0.0433(14) Uani 1 1 d .
N N -0.0109(3) 0.2239(3) 0.0981(4) 0.0255(7) Uani 1 1 d .
O O 0.2025(2) 0.0747(2) 0.1571(3) 0.0287(10) Uani 1 1 d .
Nd Nd 0.0000 0.0530 0.0000 0.02260(9) Uani 1 2 d S
H30 H -0.098(5) 0.006(5) 0.131(6) 0.053(17) Uiso 1 1 d .
H31 H -0.069(5) -0.106(4) 0.057(6) 0.031(15) Uiso 1 1 d .
H32 H 0.037(5) -0.051(4) 0.198(5) 0.034(13) Uiso 1 1 d .
H33 H -0.072(5) -0.143(4) 0.223(5) 0.019(13) Uiso 1 1 d .
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'
B B 0.0013 0.0007 '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'
Nd Nd -0.1943 3.0179 '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
N C1 N 114.8(5) 2 .
N C1 C2 122.6(3) 2 .
N C1 C2 122.6(3) . .
N C1 Nd 57.4(3) 2 .
N C1 Nd 57.4(3) . .
C2 C1 Nd 180.0 . .
C3 C2 C3 119.9(6) . 2
C3 C2 C1 120.1(3) . .
C3 C2 C1 120.1(3) 2 .
C2 C3 C4 119.6(5) . .
C5 C4 C3 120.1(7) . .
C4 C5 C4 120.8(11) 2 .
N C6 C8 110.4(3) . .
N C6 C7 109.4(4) . .
C8 C6 C7 112.1(4) . .
C13 C8 C9 118.0(6) . .
C13 C8 C6 122.2(4) . .
C9 C8 C6 119.7(5) . .
C10 C9 C8 121.2(8) . .
C9 C10 C11 120.6(6) . .
C12 C11 C10 119.2(7) . .
C11 C12 C13 120.7(6) . .
C8 C13 C12 120.2(5) . .
O C14 C15 105.3(5) . .
C16 C15 C14 105.2(5) . .
C17 C16 C15 103.0(5) . .
O C17 C16 103.9(5) . .
C1 N C6 120.5(4) . .
C1 N Nd 95.1(3) . .
C6 N Nd 144.2(3) . .
C17 O C14 109.4(4) . .
C17 O Nd 120.7(3) . .
C14 O Nd 129.2(3) . .
N Nd N 55.04(17) . 2
N Nd O 82.06(11) . .
N Nd O 86.49(11) 2 .
N Nd O 86.49(11) . 2
N Nd O 82.06(11) 2 2
O Nd O 167.09(13) . 2
N Nd B 100.95(17) . .
N Nd B 154.28(18) 2 .
O Nd B 100.15(15) . .
O Nd B 87.83(15) 2 .
N Nd B 154.28(18) . 2
N Nd B 100.95(17) 2 2
O Nd B 87.83(15) . 2
O Nd B 100.15(15) 2 2
B Nd B 104.1(3) . 2
N Nd C1 27.52(8) . .
N Nd C1 27.52(8) 2 .
O Nd C1 83.54(6) . .
O Nd C1 83.54(6) 2 .
B Nd C1 127.96(15) . .
B Nd C1 127.95(15) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N 1.340(5) 2
C1 N 1.340(5) .
C1 C2 1.497(8) .
C1 Nd 2.889(6) .
C2 C3 1.390(5) .
C2 C3 1.390(5) 2
C3 C4 1.411(13) .
C4 C5 1.370(8) .
C5 C4 1.370(8) 2
C6 N 1.478(5) .
C6 C8 1.514(6) .
C6 C7 1.529(6) .
C8 C13 1.388(7) .
C8 C9 1.405(9) .
C9 C10 1.371(11) .
C10 C11 1.384(13) .
C11 C12 1.379(12) .
C12 C13 1.401(7) .
C14 O 1.463(6) .
C14 C15 1.519(8) .
C15 C16 1.509(9) .
C16 C17 1.503(8) .
C17 O 1.460(6) .
B Nd 2.662(6) .
N Nd 2.443(4) .
O Nd 2.450(3) .
Nd N 2.443(4) 2
Nd O 2.450(3) 2
Nd B 2.662(6) 2
