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#$Date: 2016-03-23 16:30:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179381 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/78/4327843.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_4327843
loop_
_publ_author_name
'Inês Rodrigues'
'Ionut Mihalcea'
'Christophe Volkringer'
'Thierry Loiseau'
'Marc Visseaux'
_publ_section_title
;
 Water-Free Neodymium 2,6-Naphthalenedicarboxylates Coordination Complexes
 and Their Application as Catalysts for Isoprene Polymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              483
_journal_page_last               490
_journal_paper_doi               10.1021/ic2019346
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C13 H7 N0 Nd O6'
_chemical_formula_weight         403.43
_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                 94.070(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0575(9)
_cell_length_b                   13.0531(9)
_cell_length_c                   6.9251(4)
_cell_measurement_reflns_used    9047
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.95
_cell_measurement_theta_min      3.13
_cell_volume                     1177.34(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            73399
_diffrn_reflns_theta_full        33.78
_diffrn_reflns_theta_max         33.78
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    4.433
_exptl_absorpt_correction_T_max  0.6911
_exptl_absorpt_correction_T_min  0.5025
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.276
_exptl_crystal_description       plate
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.066
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0447P)²+0.1212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                3856
_reflns_number_total             4714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2019346_si_002.cif
_cod_data_source_block           Ndndcform
_cod_database_code               4327843
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
Nd1 Nd 0.934170(10) 0.370392(9) 0.09495(2) 0.01432(5) Uani 1 1 d .
O1 O 0.85242(17) 0.37854(15) 0.3828(3) 0.0226(4) Uani 1 1 d .
O2 O 1.10908(18) 0.38575(18) 0.2234(4) 0.0355(6) Uani 1 1 d .
O3 O 0.79178(15) 0.25689(16) 0.0328(3) 0.0251(4) Uani 1 1 d .
O4 O 0.95541(18) 0.55156(16) 0.1768(3) 0.0276(5) Uani 1 1 d .
O5 O 0.98821(17) 0.20756(15) 0.2689(3) 0.0259(4) Uani 1 1 d .
O6 O 0.82468(16) 0.46774(16) -0.1208(3) 0.0296(5) Uani 1 1 d .
C1 C 0.9658(2) 0.6283(2) 0.2846(5) 0.0222(6) Uani 1 1 d .
H1 H 0.9394 0.6270 0.4058 0.027 Uiso 1 1 calc R
C2 C 0.7790(2) 0.1744(2) -0.0581(4) 0.0181(5) Uani 1 1 d .
C3 C 0.6718(2) 0.1358(2) -0.1052(4) 0.0189(5) Uani 1 1 d .
C4 C 0.6573(2) 0.0417(2) -0.2026(4) 0.0226(6) Uani 1 1 d .
H4 H 0.7140 0.0031 -0.2324 0.027 Uiso 1 1 calc R
C5 C 0.5601(2) 0.0066(2) -0.2537(4) 0.0227(6) Uani 1 1 d .
H5 H 0.5512 -0.0562 -0.3161 0.027 Uiso 1 1 calc R
C6 C 0.4736(2) 0.0652(2) -0.2122(4) 0.0186(5) Uani 1 1 d .
C7 C 0.4870(2) 0.1595(2) -0.1105(4) 0.0201(5) Uani 1 1 d .
C8 C 0.3998(2) 0.2171(2) -0.0688(4) 0.0222(6) Uani 1 1 d .
H8 H 0.4082 0.2784 -0.0011 0.027 Uiso 1 1 calc R
C9 C 0.8167(2) 0.5546(2) -0.1999(4) 0.0228(6) Uani 1 1 d .
C10 C 0.3028(2) 0.1837(2) -0.1269(4) 0.0237(6) Uani 1 1 d .
H10 H 0.2462 0.2227 -0.0986 0.028 Uiso 1 1 calc R
C11 C 0.7116(2) 0.5905(2) -0.2704(4) 0.0202(5) Uani 1 1 d .
C12 C 0.3724(2) 0.0321(2) -0.2685(4) 0.0193(5) Uani 1 1 d .
H12 H 0.3626 -0.0300 -0.3327 0.023 Uiso 1 1 calc R
C13 C 0.5887(2) 0.1931(2) -0.0578(4) 0.0211(5) Uani 1 1 d .
H13 H 0.5991 0.2543 0.0093 0.025 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'
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
O1 Nd1 O6 102.89(8) . .
O1 Nd1 O3 77.57(7) . .
O6 Nd1 O3 77.98(7) . .
O1 Nd1 O2 99.26(9) . .
O6 Nd1 O2 134.94(7) . .
O3 Nd1 O2 145.63(7) . .
O1 Nd1 O4 78.97(7) . .
O6 Nd1 O4 71.33(8) . .
O3 Nd1 O4 135.66(7) . .
O2 Nd1 O4 75.15(8) . .
O1 Nd1 O5 76.06(7) . .
O6 Nd1 O5 153.14(7) . .
O3 Nd1 O5 75.59(7) . .
O2 Nd1 O5 70.51(7) . .
O4 Nd1 O5 133.04(8) . .
O1 Nd1 O5 157.44(7) . 4_565
O6 Nd1 O5 81.47(8) . 4_565
O3 Nd1 O5 81.82(7) . 4_565
O2 Nd1 O5 92.54(9) . 4_565
O4 Nd1 O5 122.89(7) . 4_565
O5 Nd1 O5 90.06(4) . 4_565
O1 Nd1 O4 153.42(7) . 3_765
O6 Nd1 O4 71.34(8) . 3_765
O3 Nd1 O4 124.37(7) . 3_765
O2 Nd1 O4 71.34(8) . 3_765
O4 Nd1 O4 74.60(8) . 3_765
O5 Nd1 O4 121.01(7) . 3_765
O5 Nd1 O4 49.04(7) 4_565 3_765
O1 Nd1 C1 176.62(7) . 3_765
O6 Nd1 C1 74.09(8) . 3_765
O3 Nd1 C1 103.05(7) . 3_765
O2 Nd1 C1 82.12(9) . 3_765
O4 Nd1 C1 98.48(7) . 3_765
O5 Nd1 C1 107.32(7) . 3_765
O5 Nd1 C1 24.67(6) 4_565 3_765
O4 Nd1 C1 24.41(7) 3_765 3_765
O1 Nd1 Nd1 118.02(5) . 3_765
O6 Nd1 Nd1 66.29(5) . 3_765
O3 Nd1 Nd1 143.14(5) . 3_765
O2 Nd1 Nd1 68.67(5) . 3_765
O4 Nd1 Nd1 39.11(5) . 3_765
O5 Nd1 Nd1 138.42(5) . 3_765
O5 Nd1 Nd1 84.16(4) 4_565 3_765
O4 Nd1 Nd1 35.50(5) 3_765 3_765
C1 Nd1 Nd1 59.54(5) 3_765 3_765
C2 O1 Nd1 130.66(19) 4_566 .
C9 O2 Nd1 136.3(2) 3_765 .
C2 O3 Nd1 134.21(18) . .
C1 O4 Nd1 156.8(2) . .
C1 O4 Nd1 94.28(18) . 3_765
Nd1 O4 Nd1 105.40(8) . 3_765
C1 O5 Nd1 132.3(2) 2_745 .
C1 O5 Nd1 95.57(18) 2_745 4_566
Nd1 O5 Nd1 131.05(9) . 4_566
C9 O6 Nd1 141.80(19) . .
O4 C1 O5 120.9(3) . 2_755
O4 C1 Nd1 61.31(16) . 3_765
O5 C1 Nd1 59.76(16) 2_755 3_765
O4 C1 H1 119.5 . .
O5 C1 H1 119.5 2_755 .
Nd1 C1 H1 176.1 3_765 .
O3 C2 O1 123.5(3) . 4_565
O3 C2 C3 119.2(2) . .
O1 C2 C3 117.4(2) 4_565 .
C13 C3 C4 120.4(3) . .
C13 C3 C2 120.3(2) . .
C4 C3 C2 119.2(3) . .
C5 C4 C3 120.4(3) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C6 120.3(3) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C5 C6 C12 121.5(2) . .
C5 C6 C7 119.9(3) . .
C12 C6 C7 118.6(2) . .
C8 C7 C13 122.4(3) . .
C8 C7 C6 119.3(3) . .
C13 C7 C6 118.3(3) . .
C10 C8 C7 120.8(3) . .
C10 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
O6 C9 O2 124.8(3) . 3_765
O6 C9 C11 117.9(3) . .
O2 C9 C11 117.3(3) 3_765 .
C8 C10 C11 120.5(3) . 2_644
C8 C10 H10 119.8 . .
C11 C10 H10 119.8 2_644 .
C12 C11 C10 119.6(2) 2_654 2_654
C12 C11 C9 119.2(3) 2_654 .
C10 C11 C9 121.2(3) 2_654 .
C11 C12 C6 121.2(2) 2_644 .
C11 C12 H12 119.4 2_644 .
C6 C12 H12 119.4 . .
C3 C13 C7 120.6(3) . .
C3 C13 H13 119.7 . .
C7 C13 H13 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O1 2.330(2) .
Nd1 O6 2.364(2) .
Nd1 O3 2.3924(19) .
Nd1 O2 2.400(2) .
Nd1 O4 2.443(2) .
Nd1 O5 2.519(2) .
Nd1 O5 2.619(2) 4_565
Nd1 O4 2.654(2) 3_765
Nd1 C1 3.017(3) 3_765
Nd1 Nd1 4.0564(3) 3_765
O1 C2 1.273(3) 4_566
O2 C9 1.263(4) 3_765
O3 C2 1.252(3) .
O4 C1 1.250(3) .
O4 Nd1 2.654(2) 3_765
O5 C1 1.265(3) 2_745
O5 Nd1 2.619(2) 4_566
O6 C9 1.260(3) .
C1 O5 1.265(3) 2_755
C1 Nd1 3.017(3) 3_765
C1 H1 0.9300 .
C2 O1 1.273(3) 4_565
C2 C3 1.501(4) .
C3 C13 1.377(4) .
C3 C4 1.408(4) .
C4 C5 1.373(4) .
C4 H4 0.9300 .
C5 C6 1.411(4) .
C5 H5 0.9300 .
C6 C12 1.418(4) .
C6 C7 1.423(4) .
C7 C8 1.412(4) .
C7 C13 1.420(4) .
C8 C10 1.372(4) .
C8 H8 0.9300 .
C9 O2 1.263(4) 3_765
C9 C11 1.499(4) .
C10 C11 1.416(4) 2_644
C10 H10 0.9300 .
C11 C12 1.377(4) 2_654
C11 C10 1.416(4) 2_654
C12 C11 1.377(4) 2_644
C12 H12 0.9300 .
C13 H13 0.9300 .
