#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:51:55 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180452 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/21/7212193.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_7212193
loop_
_publ_author_name
'Zucchi, Gaël'
'Jeon, Taewoo'
'Tondelier, Denis'
'Aldakov, Dmitry'
'Thuéry, Pierre'
'Ephritikhine, Michel'
'Geffroy, Bernard'
_publ_section_title
;
 White electroluminescence of lanthanide complexes resulting from exciplex
 formation
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2114
_journal_paper_doi               10.1039/b921740a
_journal_volume                  20
_journal_year                    2010
_chemical_formula_sum            'C38 H48 N4 O12 Sm2'
_chemical_formula_weight         1053.50
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.516(5)
_cell_angle_beta                 96.940(6)
_cell_angle_gamma                95.639(6)
_cell_formula_units_Z            1
_cell_length_a                   9.2497(7)
_cell_length_b                   9.9437(10)
_cell_length_c                   12.4584(13)
_cell_measurement_reflns_used    31878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.17
_cell_volume                     1073.71(18)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and five ω scans with 2° steps (406 frames)'
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31878
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.769
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.050
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0331
_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)+(0.0434P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                3585
_reflns_number_total             4046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b921740a.txt
_cod_data_source_block           3
_cod_database_code               7212193
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Sm Sm 0.70445(2) 0.74542(2) 0.838459(16) 0.02564(9) Uani 1 1 d .
O1 O 0.8224(3) 0.6657(3) 0.9825(2) 0.0328(7) Uani 1 1 d .
O2 O 0.5430(3) 0.7481(3) 0.9719(2) 0.0311(6) Uani 1 1 d .
O3 O 0.7912(3) 0.5455(3) 0.7216(2) 0.0344(7) Uani 1 1 d .
O4 O 0.4966(3) 0.5830(3) 0.7256(2) 0.0345(7) Uani 1 1 d .
O5 O 0.7970(3) 0.8333(3) 0.6990(2) 0.0346(7) Uani 1 1 d .
O6 O 0.5412(3) 0.8965(3) 0.7880(2) 0.0307(6) Uani 1 1 d .
N1 N 0.9903(3) 0.8360(4) 0.8857(3) 0.0269(7) Uani 1 1 d .
N2 N 1.1962(3) 1.0048(3) 0.9987(3) 0.0272(7) Uani 1 1 d .
C1 C 1.0514(4) 0.9560(4) 0.9690(3) 0.0282(9) Uani 1 1 d .
C2 C 1.2850(4) 0.9244(5) 0.9403(4) 0.0365(10) Uani 1 1 d .
H2 H 1.3858 0.9547 0.9577 0.044 Uiso 1 1 calc R
C3 C 1.2324(5) 0.7953(5) 0.8533(3) 0.0336(9) Uani 1 1 d .
H3 H 1.2957 0.7390 0.8141 0.040 Uiso 1 1 calc R
C4 C 1.0839(4) 0.7572(4) 0.8293(3) 0.0291(9) Uani 1 1 d .
H4 H 1.0454 0.6729 0.7714 0.035 Uiso 1 1 calc R
C5 C 0.9105(5) 0.5915(6) 1.1377(4) 0.0449(12) Uani 1 1 d .
H5A H 0.9426 0.5085 1.0896 0.067 Uiso 1 1 calc R
H5B H 0.8747 0.5698 1.2006 0.067 Uiso 1 1 calc R
H5C H 0.9916 0.6674 1.1659 0.067 Uiso 1 1 calc R
C6 C 0.7883(5) 0.6368(5) 1.0696(4) 0.0349(10) Uani 1 1 d .
C7 C 0.6499(5) 0.6429(5) 1.1029(4) 0.0349(10) Uani 1 1 d .
H7 H 0.6332 0.6092 1.1629 0.042 Uiso 1 1 calc R
C8 C 0.5342(5) 0.6956(4) 1.0531(3) 0.0321(9) Uani 1 1 d .
C9 C 0.3901(5) 0.6960(5) 1.0982(4) 0.0417(11) Uani 1 1 d .
H9A H 0.3758 0.7925 1.1347 0.062 Uiso 1 1 calc R
H9B H 0.3918 0.6447 1.1523 0.062 Uiso 1 1 calc R
H9C H 0.3111 0.6512 1.0362 0.062 Uiso 1 1 calc R
C10 C 0.8463(5) 0.3519(6) 0.5756(4) 0.0504(13) Uani 1 1 d .
H10A H 0.9227 0.4151 0.5627 0.076 Uiso 1 1 calc R
H10B H 0.7972 0.2866 0.5039 0.076 Uiso 1 1 calc R
H10C H 0.8885 0.2996 0.6219 0.076 Uiso 1 1 calc R
C11 C 0.7362(5) 0.4379(5) 0.6362(4) 0.0350(10) Uani 1 1 d .
C12 C 0.5860(5) 0.3969(5) 0.5946(4) 0.0354(10) Uani 1 1 d .
H12 H 0.5580 0.3160 0.5312 0.042 Uiso 1 1 calc R
C13 C 0.4755(5) 0.4689(5) 0.6416(3) 0.0340(10) Uani 1 1 d .
C14 C 0.3170(5) 0.4077(5) 0.5911(4) 0.0403(11) Uani 1 1 d .
H14A H 0.2854 0.3346 0.6223 0.060 Uiso 1 1 calc R
H14B H 0.3087 0.3678 0.5098 0.060 Uiso 1 1 calc R
H14C H 0.2563 0.4819 0.6090 0.060 Uiso 1 1 calc R
C15 C 0.8789(5) 0.9573(5) 0.5795(4) 0.0443(11) Uani 1 1 d .
H15A H 0.9651 1.0103 0.6316 0.066 Uiso 1 1 calc R
H15B H 0.8407 1.0144 0.5358 0.066 Uiso 1 1 calc R
H15C H 0.9040 0.8720 0.5290 0.066 Uiso 1 1 calc R
C16 C 0.7635(5) 0.9183(5) 0.6456(3) 0.0323(9) Uani 1 1 d .
C17 C 0.6309(5) 0.9749(5) 0.6439(4) 0.0363(10) Uani 1 1 d .
H17 H 0.6121 1.0281 0.5952 0.044 Uiso 1 1 calc R
C18 C 0.5256(4) 0.9562(4) 0.7110(3) 0.0326(9) Uani 1 1 d .
C19 C 0.3803(5) 1.0104(5) 0.6930(4) 0.0412(11) Uani 1 1 d .
H19A H 0.3040 0.9310 0.6575 0.062 Uiso 1 1 calc R
H19B H 0.3869 1.0694 0.6449 0.062 Uiso 1 1 calc R
H19C H 0.3578 1.0650 0.7653 0.062 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'
Sm Sm -0.1638 3.4418 '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_3
O3 Sm O2 127.35(10) .
O3 Sm O1 81.12(10) .
O2 Sm O1 72.26(9) .
O3 Sm O5 77.25(10) .
O2 Sm O5 151.44(10) .
O1 Sm O5 131.85(9) .
O3 Sm O4 72.18(10) .
O2 Sm O4 77.55(10) .
O1 Sm O4 112.77(10) .
O5 Sm O4 100.68(10) .
O3 Sm O6 129.91(10) .
O2 Sm O6 80.65(9) .
O1 Sm O6 148.02(9) .
O5 Sm O6 71.36(9) .
O4 Sm O6 76.45(10) .
O3 Sm N1 80.09(10) .
O2 Sm N1 126.38(10) .
O1 Sm N1 68.04(10) .
O5 Sm N1 66.17(10) .
O4 Sm N1 151.52(10) .
O6 Sm N1 118.88(10) .
O3 Sm N2 140.77(9) 2_777
O2 Sm N2 77.67(10) 2_777
O1 Sm N2 79.51(10) 2_777
O5 Sm N2 90.98(10) 2_777
O4 Sm N2 147.03(10) 2_777
O6 Sm N2 78.36(10) 2_777
N1 Sm N2 61.07(10) 2_777
C6 O1 Sm 136.5(3) .
C8 O2 Sm 135.9(3) .
C11 O3 Sm 136.2(3) .
C13 O4 Sm 135.9(3) .
C16 O5 Sm 137.4(3) .
C18 O6 Sm 135.8(3) .
C1 N1 C4 116.2(3) .
C1 N1 Sm 123.5(2) .
C4 N1 Sm 120.2(3) .
C2 N2 C1 116.0(3) .
C2 N2 Sm 122.7(3) 2_777
C1 N2 Sm 121.3(2) 2_777
N1 C1 N2 125.9(3) .
N1 C1 C1 116.5(4) 2_777
N2 C1 C1 117.6(5) 2_777
N2 C2 C3 122.6(4) .
N2 C2 H2 118.7 .
C3 C2 H2 118.7 .
C4 C3 C2 116.5(4) .
C4 C3 H3 121.8 .
C2 C3 H3 121.8 .
N1 C4 C3 122.8(4) .
N1 C4 H4 118.6 .
C3 C4 H4 118.6 .
C6 C5 H5A 109.5 .
C6 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
C6 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
O1 C6 C7 124.5(4) .
O1 C6 C5 115.1(4) .
C7 C6 C5 120.4(4) .
C6 C7 C8 125.1(4) .
C6 C7 H7 117.4 .
C8 C7 H7 117.4 .
O2 C8 C7 124.0(4) .
O2 C8 C9 116.6(4) .
C7 C8 C9 119.4(4) .
C8 C9 H9A 109.5 .
C8 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C8 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C11 C10 H10A 109.5 .
C11 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C11 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
O3 C11 C12 125.1(4) .
O3 C11 C10 115.6(4) .
C12 C11 C10 119.3(4) .
C13 C12 C11 124.4(4) .
C13 C12 H12 117.8 .
C11 C12 H12 117.8 .
O4 C13 C12 125.1(4) .
O4 C13 C14 116.4(4) .
C12 C13 C14 118.5(4) .
C13 C14 H14A 109.5 .
C13 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C13 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C16 C15 H15A 109.5 .
C16 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C16 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
O5 C16 C17 124.7(4) .
O5 C16 C15 115.1(4) .
C17 C16 C15 120.2(4) .
C18 C17 C16 123.8(4) .
C18 C17 H17 118.1 .
C16 C17 H17 118.1 .
O6 C18 C17 125.1(4) .
O6 C18 C19 116.2(4) .
C17 C18 C19 118.7(4) .
C18 C19 H19A 109.5 .
C18 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C18 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm O3 2.360(3) .
Sm O2 2.361(3) .
Sm O1 2.365(3) .
Sm O5 2.375(3) .
Sm O4 2.377(3) .
Sm O6 2.391(3) .
Sm N1 2.643(3) .
Sm N2 2.683(3) 2_777
O1 C6 1.269(5) .
O2 C8 1.277(5) .
O3 C11 1.270(5) .
O4 C13 1.270(5) .
O5 C16 1.262(5) .
O6 C18 1.273(5) .
N1 C1 1.342(5) .
N1 C4 1.344(5) .
N2 C2 1.329(5) .
N2 C1 1.346(5) .
N2 Sm 2.683(3) 2_777
C1 C1 1.484(8) 2_777
C2 C3 1.404(6) .
C2 H2 0.9300 .
C3 C4 1.360(6) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 C6 1.516(6) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.394(6) .
C7 C8 1.396(6) .
C7 H7 0.9300 .
C8 C9 1.507(6) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.518(6) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.398(6) .
C12 C13 1.391(6) .
C12 H12 0.9300 .
C13 C14 1.512(6) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.513(6) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.399(6) .
C17 C18 1.392(6) .
C17 H17 0.9300 .
C18 C19 1.513(6) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
