#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:41:08 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176053 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/74/7037485.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_7037485
loop_
_publ_author_name
'Pushkarevsky, Nikolay A.'
'Ogienko, Mikhail A.'
'Smolentsev, Anton I.'
'Novozhilov, Igor N.'
'Witt, Alexander'
'Khusniyarov, Marat M.'
'Cherkasov, Vladimir K.'
'Konchenko, Sergey N.'
_publ_section_title
;
 Cooperative reduction by Ln(2+) and Cp*(-) ions: synthesis and properties
 of Sm, Eu, and Yb complexes with 3,6-di-tert-butyl-o-benzoquinone.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1269
_journal_page_last               1278
_journal_paper_doi               10.1039/c5dt03573b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C48 H70 O4 Sm2'
_chemical_formula_sum            'C48 H70 O4 Sm2'
_chemical_formula_weight         1011.74
_chemical_name_systematic
; 
 ? 
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-28 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                70.4500(10)
_cell_angle_beta                 66.9300(10)
_cell_angle_gamma                69.3720(10)
_cell_formula_units_Z            1
_cell_length_a                   10.3712(2)
_cell_length_b                   10.6440(2)
_cell_length_c                   12.1789(3)
_cell_measurement_reflns_used    7326
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.41
_cell_volume                     1127.05(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXTL (Bruker, 2004)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10517
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    2.620
_exptl_absorpt_correction_T_max  0.8802
_exptl_absorpt_correction_T_min  0.5964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         5163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0215
_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)+(0.0210P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                4788
_reflns_number_total             5163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03573b2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037485--7037488.cif.
;
_cod_database_code               7037485
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
Sm1 Sm 0.150729(12) 0.463110(11) -0.134572(9) 0.01347(5) Uani 1 1 d .
O11 O 0.07750(17) 0.59046(15) 0.01022(13) 0.0135(3) Uani 1 1 d .
O12 O 0.21898(18) 0.33254(16) 0.02898(14) 0.0183(3) Uani 1 1 d .
C11 C 0.1180(2) 0.5266(2) 0.11449(19) 0.0141(4) Uani 1 1 d .
C12 C 0.0820(2) 0.5957(2) 0.20696(19) 0.0150(4) Uani 1 1 d .
C13 C 0.1169(3) 0.5137(2) 0.3138(2) 0.0191(5) Uani 1 1 d .
H13 H 0.0946 0.5551 0.3793 0.023 Uiso 1 1 calc R
C14 C 0.1833(3) 0.3735(2) 0.3261(2) 0.0199(5) Uani 1 1 d .
H14 H 0.2037 0.3225 0.4006 0.024 Uiso 1 1 calc R
C15 C 0.2216(2) 0.3038(2) 0.2344(2) 0.0166(5) Uani 1 1 d .
C16 C 0.1885(2) 0.3830(2) 0.12540(19) 0.0141(4) Uani 1 1 d .
C20 C 0.3992(2) 0.5361(2) -0.2293(2) 0.0170(5) Uani 1 1 d .
C21 C 0.3028(3) 0.6478(2) -0.2844(2) 0.0183(5) Uani 1 1 d .
C22 C 0.2714(3) 0.6000(3) -0.3650(2) 0.0198(5) Uani 1 1 d .
C23 C 0.3491(3) 0.4604(3) -0.3603(2) 0.0197(5) Uani 1 1 d .
C24 C 0.4269(3) 0.4206(2) -0.2760(2) 0.0188(5) Uani 1 1 d .
C25 C 0.4605(3) 0.5364(3) -0.1362(2) 0.0252(5) Uani 1 1 d .
H25A H 0.4633 0.4484 -0.0752 0.038 Uiso 1 1 calc R
H25B H 0.3993 0.6120 -0.0952 0.038 Uiso 1 1 calc R
H25C H 0.5589 0.5488 -0.1773 0.038 Uiso 1 1 calc R
C26 C 0.2493(3) 0.7929(3) -0.2672(2) 0.0307(6) Uani 1 1 d .
H26A H 0.2742 0.8570 -0.3470 0.046 Uiso 1 1 calc R
H26B H 0.2949 0.8014 -0.2141 0.046 Uiso 1 1 calc R
H26C H 0.1438 0.8150 -0.2293 0.046 Uiso 1 1 calc R
C27 C 0.1808(3) 0.6865(3) -0.4480(2) 0.0326(6) Uani 1 1 d .
H27A H 0.2261 0.6608 -0.5274 0.049 Uiso 1 1 calc R
H27B H 0.1737 0.7841 -0.4599 0.049 Uiso 1 1 calc R
H27C H 0.0835 0.6708 -0.4107 0.049 Uiso 1 1 calc R
C28 C 0.3571(3) 0.3758(3) -0.4423(2) 0.0309(6) Uani 1 1 d .
H28A H 0.4239 0.4019 -0.5242 0.046 Uiso 1 1 calc R
H28B H 0.2605 0.3931 -0.4482 0.046 Uiso 1 1 calc R
H28C H 0.3921 0.2776 -0.4075 0.046 Uiso 1 1 calc R
C29 C 0.5254(3) 0.2813(3) -0.2420(3) 0.0316(6) Uani 1 1 d .
H29A H 0.5411 0.2242 -0.2969 0.047 Uiso 1 1 calc R
H29B H 0.4807 0.2364 -0.1572 0.047 Uiso 1 1 calc R
H29C H 0.6186 0.2926 -0.2497 0.047 Uiso 1 1 calc R
C121 C 0.0203(3) 0.7532(2) 0.1876(2) 0.0173(5) Uani 1 1 d .
C122 C -0.0100(3) 0.8028(2) 0.3026(2) 0.0250(5) Uani 1 1 d .
H12A H -0.0522 0.9027 0.2881 0.037 Uiso 1 1 calc R
H12B H 0.0808 0.7809 0.3203 0.037 Uiso 1 1 calc R
H12C H -0.0781 0.7564 0.3725 0.037 Uiso 1 1 calc R
C123 C 0.1333(3) 0.8227(2) 0.0822(2) 0.0245(5) Uani 1 1 d .
H12D H 0.1522 0.7956 0.0068 0.037 Uiso 1 1 calc R
H12E H 0.2235 0.7938 0.1027 0.037 Uiso 1 1 calc R
H12F H 0.0962 0.9231 0.0698 0.037 Uiso 1 1 calc R
C124 C -0.1222(3) 0.8040(2) 0.1558(2) 0.0214(5) Uani 1 1 d .
H12G H -0.1918 0.7531 0.2179 0.032 Uiso 1 1 calc R
H12H H -0.1031 0.7885 0.0753 0.032 Uiso 1 1 calc R
H12I H -0.1624 0.9027 0.1538 0.032 Uiso 1 1 calc R
C151 C 0.2953(3) 0.1481(2) 0.2501(2) 0.0214(5) Uani 1 1 d .
C152 C 0.3209(4) 0.0835(3) 0.3749(3) 0.0384(7) Uani 1 1 d .
H15A H 0.3832 0.1285 0.3832 0.058 Uiso 1 1 calc R
H15B H 0.3680 -0.0151 0.3813 0.058 Uiso 1 1 calc R
H15C H 0.2278 0.0957 0.4402 0.058 Uiso 1 1 calc R
C153 C 0.4431(3) 0.1249(3) 0.1493(3) 0.0288(6) Uani 1 1 d .
H15D H 0.5049 0.1721 0.1557 0.043 Uiso 1 1 calc R
H15E H 0.4284 0.1620 0.0686 0.043 Uiso 1 1 calc R
H15F H 0.4900 0.0259 0.1596 0.043 Uiso 1 1 calc R
C154 C 0.1972(3) 0.0746(3) 0.2401(3) 0.0315(6) Uani 1 1 d .
H15G H 0.2460 -0.0236 0.2456 0.047 Uiso 1 1 calc R
H15H H 0.1779 0.1156 0.1613 0.047 Uiso 1 1 calc R
H15I H 0.1055 0.0852 0.3071 0.047 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'
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_1
_geom_angle_site_symmetry_3
O12 Sm1 O11 69.77(5) . .
O12 Sm1 O11 83.15(6) . 2_565
O11 Sm1 O11 79.84(5) . 2_565
O12 Sm1 C20 88.80(7) . .
O11 Sm1 C20 88.65(6) . .
O11 Sm1 C20 167.68(6) 2_565 .
O12 Sm1 C24 90.33(7) . .
O11 Sm1 C24 117.98(6) . .
O11 Sm1 C24 157.57(6) 2_565 .
C20 Sm1 C24 30.89(7) . .
O12 Sm1 C21 116.29(7) . .
O11 Sm1 C21 85.93(6) . .
O11 Sm1 C21 150.14(6) 2_565 .
C20 Sm1 C21 30.83(7) . .
C24 Sm1 C21 50.73(7) . .
O12 Sm1 C22 138.21(7) . .
O11 Sm1 C22 112.79(6) . .
O11 Sm1 C22 138.53(6) 2_565 .
C20 Sm1 C22 50.68(7) . .
C24 Sm1 C22 50.33(7) . .
C21 Sm1 C22 30.61(7) . .
O12 Sm1 C23 118.58(7) . .
O11 Sm1 C23 135.58(6) . .
O11 Sm1 C23 141.70(6) 2_565 .
C20 Sm1 C23 50.61(7) . .
C24 Sm1 C23 30.46(7) . .
C21 Sm1 C23 50.34(7) . .
C22 Sm1 C23 30.17(8) . .
C11 O11 Sm1 117.51(13) . .
C11 O11 Sm1 85.07(11) . 2_565
Sm1 O11 Sm1 100.16(5) . 2_565
C16 O12 Sm1 121.42(14) . .
O11 C11 C12 122.1(2) . .
O11 C11 C16 114.67(18) . .
C12 C11 C16 123.1(2) . .
O11 C11 Sm1 64.01(10) . 2_565
C12 C11 Sm1 97.72(14) . 2_565
C16 C11 Sm1 102.74(13) . 2_565
C13 C12 C11 115.7(2) . .
C13 C12 C121 122.16(19) . .
C11 C12 C121 121.9(2) . .
C14 C13 C12 121.6(2) . .
C14 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
C13 C14 C15 123.3(2) . .
C13 C14 H14 118.3 . .
C15 C14 H14 118.3 . .
C14 C15 C16 116.7(2) . .
C14 C15 C151 122.4(2) . .
C16 C15 C151 120.9(2) . .
O12 C16 C15 124.2(2) . .
O12 C16 C11 116.29(19) . .
C15 C16 C11 119.55(19) . .
C24 C20 C21 107.8(2) . .
C24 C20 C25 125.0(2) . .
C21 C20 C25 127.2(2) . .
C24 C20 Sm1 75.00(12) . .
C21 C20 Sm1 75.72(13) . .
C25 C20 Sm1 114.59(14) . .
C20 C21 C22 107.8(2) . .
C20 C21 C26 126.6(2) . .
C22 C21 C26 125.5(2) . .
C20 C21 Sm1 73.45(12) . .
C22 C21 Sm1 75.78(12) . .
C26 C21 Sm1 119.26(16) . .
C23 C22 C21 108.0(2) . .
C23 C22 C27 126.0(2) . .
C21 C22 C27 125.8(2) . .
C23 C22 Sm1 74.96(12) . .
C21 C22 Sm1 73.60(12) . .
C27 C22 Sm1 121.06(16) . .
C22 C23 C24 108.1(2) . .
C22 C23 C28 124.5(2) . .
C24 C23 C28 127.1(2) . .
C22 C23 Sm1 74.87(13) . .
C24 C23 Sm1 72.94(12) . .
C28 C23 Sm1 122.86(15) . .
C23 C24 C20 108.3(2) . .
C23 C24 C29 126.9(2) . .
C20 C24 C29 124.8(2) . .
C23 C24 Sm1 76.60(13) . .
C20 C24 Sm1 74.10(13) . .
C29 C24 Sm1 116.50(15) . .
C20 C25 H25A 109.5 . .
C20 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C20 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C22 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C22 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C23 C28 H28A 109.5 . .
C23 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C23 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C24 C29 H29A 109.5 . .
C24 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C24 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C123 C121 C122 107.67(19) . .
C123 C121 C12 108.57(19) . .
C122 C121 C12 111.64(19) . .
C123 C121 C124 108.7(2) . .
C122 C121 C124 107.3(2) . .
C12 C121 C124 112.85(18) . .
C121 C122 H12A 109.5 . .
C121 C122 H12B 109.5 . .
H12A C122 H12B 109.5 . .
C121 C122 H12C 109.5 . .
H12A C122 H12C 109.5 . .
H12B C122 H12C 109.5 . .
C121 C123 H12D 109.5 . .
C121 C123 H12E 109.5 . .
H12D C123 H12E 109.5 . .
C121 C123 H12F 109.5 . .
H12D C123 H12F 109.5 . .
H12E C123 H12F 109.5 . .
C121 C124 H12G 109.5 . .
C121 C124 H12H 109.5 . .
H12G C124 H12H 109.5 . .
C121 C124 H12I 109.5 . .
H12G C124 H12I 109.5 . .
H12H C124 H12I 109.5 . .
C152 C151 C15 111.9(2) . .
C152 C151 C153 108.3(2) . .
C15 C151 C153 109.57(19) . .
C152 C151 C154 108.1(2) . .
C15 C151 C154 109.2(2) . .
C153 C151 C154 109.7(2) . .
C151 C152 H15A 109.5 . .
C151 C152 H15B 109.5 . .
H15A C152 H15B 109.5 . .
C151 C152 H15C 109.5 . .
H15A C152 H15C 109.5 . .
H15B C152 H15C 109.5 . .
C151 C153 H15D 109.5 . .
C151 C153 H15E 109.5 . .
H15D C153 H15E 109.5 . .
C151 C153 H15F 109.5 . .
H15D C153 H15F 109.5 . .
H15E C153 H15F 109.5 . .
C151 C154 H15G 109.5 . .
C151 C154 H15H 109.5 . .
H15G C154 H15H 109.5 . .
C151 C154 H15I 109.5 . .
H15G C154 H15I 109.5 . .
H15H C154 H15I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O12 2.2270(16) .
Sm1 O11 2.3128(15) .
Sm1 O11 2.4053(15) 2_565
Sm1 C20 2.656(2) .
Sm1 C24 2.668(2) .
Sm1 C21 2.685(2) .
Sm1 C22 2.713(2) .
Sm1 C23 2.715(2) .
O11 C11 1.375(3) .
O11 Sm1 2.4053(15) 2_565
O12 C16 1.334(3) .
C11 C12 1.407(3) .
C11 C16 1.429(3) .
C11 Sm1 2.666(2) 2_565
C12 C13 1.404(3) .
C12 C121 1.540(3) .
C13 C14 1.389(3) .
C13 H13 0.9500 .
C14 C15 1.397(3) .
C14 H14 0.9500 .
C15 C16 1.413(3) .
C15 C151 1.542(3) .
C20 C24 1.418(3) .
C20 C21 1.420(3) .
C20 C25 1.503(3) .
C21 C22 1.425(3) .
C21 C26 1.504(3) .
C22 C23 1.413(4) .
C22 C27 1.504(3) .
C23 C24 1.414(3) .
C23 C28 1.516(3) .
C24 C29 1.506(4) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C121 C123 1.538(3) .
C121 C122 1.539(3) .
C121 C124 1.541(3) .
C122 H12A 0.9800 .
C122 H12B 0.9800 .
C122 H12C 0.9800 .
C123 H12D 0.9800 .
C123 H12E 0.9800 .
C123 H12F 0.9800 .
C124 H12G 0.9800 .
C124 H12H 0.9800 .
C124 H12I 0.9800 .
C151 C152 1.530(3) .
C151 C153 1.543(4) .
C151 C154 1.544(4) .
C152 H15A 0.9800 .
C152 H15B 0.9800 .
C152 H15C 0.9800 .
C153 H15D 0.9800 .
C153 H15E 0.9800 .
C153 H15F 0.9800 .
C154 H15G 0.9800 .
C154 H15H 0.9800 .
C154 H15I 0.9800 .
