#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:16:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179961 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/55/7025561.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_7025561
loop_
_publ_author_name
'Jaroschik, Florian'
'Bonnet, Fanny'
'Le Goff, Xavier-Frédéric'
'Ricard, Louis'
'Nief, François'
'Visseaux, Marc'
_publ_section_title
;
 Synthesis of samarium(II) borohydrides and their behaviour as initiators
 in styrene and epsilon-caprolactone polymerisation.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6761
_journal_page_last               6766
_journal_paper_doi               10.1039/c001795g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C18 H35 B O2 Sm'
_chemical_formula_sum            'C18 H35 B O2 Sm'
_chemical_formula_weight         444.62
_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                 121.690(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.129(1)
_cell_length_b                   13.423(1)
_cell_length_c                   14.753(1)
_cell_measurement_reflns_used    2530
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     2043.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18388
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    2.877
_exptl_absorpt_correction_T_max  0.6888
_exptl_absorpt_correction_T_min  0.5969
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.614
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         5958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0315
_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)+(0.0403P)²+0.4679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                4541
_reflns_number_total             5958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001795g.txt
_cod_data_source_block           fj205
_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_sg_symbol_H-M      'P21/c '
_cod_database_code               7025561
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
Sm1 Sm -0.185884(13) -0.006197(10) 0.358694(11) 0.02668(7) Uani 1 1 d .
O1 O -0.1552(2) -0.03753(19) 0.19810(16) 0.0391(5) Uani 1 1 d .
O2 O -0.2783(2) -0.18353(18) 0.28316(17) 0.0458(6) Uani 1 1 d .
C1 C -0.4322(3) 0.0362(3) 0.3157(3) 0.0360(7) Uani 1 1 d .
C2 C -0.4284(3) 0.0795(3) 0.2299(2) 0.0401(8) Uani 1 1 d .
C3 C -0.3442(3) 0.1613(3) 0.2695(3) 0.0415(8) Uani 1 1 d .
C4 C -0.2969(3) 0.1697(2) 0.3790(2) 0.0372(7) Uani 1 1 d .
C5 C -0.3513(3) 0.0921(2) 0.4070(2) 0.0330(6) Uani 1 1 d .
C6 C -0.5103(4) -0.0538(3) 0.3110(3) 0.0607(11) Uani 1 1 d .
H6A H -0.4528 -0.1026 0.3645 0.091 Uiso 1 1 calc R
H6B H -0.5516 -0.0839 0.2400 0.091 Uiso 1 1 calc R
H6C H -0.5771 -0.0332 0.3256 0.091 Uiso 1 1 calc R
C7 C -0.5078(4) 0.0480(4) 0.1143(3) 0.0718(14) Uani 1 1 d .
H7A H -0.5503 -0.0158 0.1087 0.108 Uiso 1 1 calc R
H7B H -0.4509 0.0408 0.0861 0.108 Uiso 1 1 calc R
H7C H -0.5737 0.0987 0.0732 0.108 Uiso 1 1 calc R
C8 C -0.3131(5) 0.2313(3) 0.2054(4) 0.0735(14) Uani 1 1 d .
H8A H -0.3029 0.2992 0.2332 0.110 Uiso 1 1 calc R
H8B H -0.3838 0.2299 0.1305 0.110 Uiso 1 1 calc R
H8C H -0.2324 0.2102 0.2110 0.110 Uiso 1 1 calc R
C9 C -0.2128(4) 0.2535(3) 0.4506(3) 0.0643(11) Uani 1 1 d .
H9A H -0.1439 0.2676 0.4365 0.097 Uiso 1 1 calc R
H9B H -0.1741 0.2338 0.5253 0.097 Uiso 1 1 calc R
H9C H -0.2658 0.3133 0.4364 0.097 Uiso 1 1 calc R
C10 C -0.3327(3) 0.0747(3) 0.5160(2) 0.0519(10) Uani 1 1 d .
H10A H -0.4027 0.1074 0.5194 0.078 Uiso 1 1 calc R
H10B H -0.2492 0.1025 0.5711 0.078 Uiso 1 1 calc R
H10C H -0.3342 0.0030 0.5279 0.078 Uiso 1 1 calc R
C11 C -0.1594(3) 0.0362(3) 0.1253(3) 0.0416(8) Uani 1 1 d .
H11A H -0.1098 0.0963 0.1644 0.050 Uiso 1 1 calc R
H11B H -0.2500 0.0559 0.0733 0.050 Uiso 1 1 calc R
C12 C -0.0991(5) -0.0129(3) 0.0699(4) 0.0586(12) Uani 1 1 d .
H12A H -0.0534 0.0363 0.0512 0.070 Uiso 1 1 calc R
H12B H -0.1651 -0.0477 0.0044 0.070 Uiso 1 1 calc R
C13 C -0.0053(5) -0.0857(4) 0.1524(4) 0.0957(18) Uani 1 1 d .
H13A H 0.0079 -0.1441 0.1181 0.115 Uiso 1 1 calc R
H13B H 0.0795 -0.0537 0.2005 0.115 Uiso 1 1 calc R
C14 C -0.0661(4) -0.1152(3) 0.2103(3) 0.0563(10) Uani 1 1 d .
H14A H -0.1131 -0.1788 0.1818 0.068 Uiso 1 1 calc R
H14B H 0.0004 -0.1246 0.2867 0.068 Uiso 1 1 calc R
C15 C -0.3681(4) -0.2113(3) 0.1745(3) 0.0544(10) Uani 1 1 d .
H15A H -0.3652 -0.1629 0.1252 0.065 Uiso 1 1 calc R
H15B H -0.4575 -0.2136 0.1601 0.065 Uiso 1 1 calc R
C16 C -0.3258(4) -0.3142(3) 0.1605(3) 0.0660(12) Uani 1 1 d .
H16A H -0.4013 -0.3592 0.1215 0.079 Uiso 1 1 calc R
H16B H -0.2805 -0.3099 0.1210 0.079 Uiso 1 1 calc R
C17 C -0.2356(5) -0.3505(4) 0.2726(4) 0.0927(16) Uani 1 1 d .
H17A H -0.2611 -0.4177 0.2828 0.111 Uiso 1 1 calc R
H17B H -0.1451 -0.3531 0.2894 0.111 Uiso 1 1 calc R
C18 C -0.2495(6) -0.2754(3) 0.3407(4) 0.0900(17) Uani 1 1 d .
H18A H -0.3206 -0.2942 0.3517 0.108 Uiso 1 1 calc R
H18B H -0.1681 -0.2697 0.4111 0.108 Uiso 1 1 calc R
B1 B -0.0600(3) -0.0995(3) 0.5651(3) 0.0375(8) Uani 1 1 d .
H1 H -0.0216 -0.1183 0.5175 0.045 Uiso 1 1 d R
H2 H -0.1625 -0.1280 0.5201 0.045 Uiso 1 1 d R
H3 H 0.0035 -0.1378 0.6467 0.045 Uiso 1 1 d R
H4 H -0.0606 -0.0137 0.5692 0.045 Uiso 1 1 d 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'
B B 0.0013 0.0007 '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
O2 Sm1 O1 72.63(7) . .
O2 Sm1 C1 85.41(9) . .
O1 Sm1 C1 118.36(8) . .
O2 Sm1 C2 91.28(9) . .
O1 Sm1 C2 92.90(8) . .
C1 Sm1 C2 29.56(9) . .
O2 Sm1 C5 109.54(8) . .
O1 Sm1 C5 140.40(8) . .
C1 Sm1 C5 29.12(9) . .
C2 Sm1 C5 48.16(8) . .
O2 Sm1 C3 119.75(9) . .
O1 Sm1 C3 95.29(8) . .
C1 Sm1 C3 48.33(10) . .
C2 Sm1 C3 29.13(10) . .
C5 Sm1 C3 48.02(9) . .
O2 Sm1 C4 133.40(8) . .
O1 Sm1 C4 122.35(8) . .
C1 Sm1 C4 48.08(10) . .
C2 Sm1 C4 47.98(9) . .
C5 Sm1 C4 29.07(9) . .
C3 Sm1 C4 29.04(9) . .
O2 Sm1 B1 85.71(9) . .
O1 Sm1 B1 129.69(9) . .
C1 Sm1 B1 103.93(10) . .
C2 Sm1 B1 133.34(9) . .
C5 Sm1 B1 89.37(10) . .
C3 Sm1 B1 134.36(10) . .
C4 Sm1 B1 105.70(10) . .
O2 Sm1 B1 136.31(9) . 3_556
O1 Sm1 B1 79.97(8) . 3_556
C1 Sm1 B1 138.08(11) . 3_556
C2 Sm1 B1 123.97(11) . 3_556
C5 Sm1 B1 113.27(10) . 3_556
C3 Sm1 B1 95.71(11) . 3_556
C4 Sm1 B1 90.01(10) . 3_556
B1 Sm1 B1 86.43(10) . 3_556
O2 Sm1 H1 79.2 . .
O1 Sm1 H1 108.4 . .
C1 Sm1 H1 123.2 . .
C2 Sm1 H1 152.5 . .
C5 Sm1 H1 110.9 . .
C3 Sm1 H1 153.8 . .
C4 Sm1 H1 124.8 . .
B1 Sm1 H1 21.5 . .
B1 Sm1 H1 78.0 3_556 .
C11 O1 C14 108.7(2) . .
C11 O1 Sm1 126.7(2) . .
C14 O1 Sm1 117.13(18) . .
C18 O2 C15 104.1(3) . .
C18 O2 Sm1 127.9(2) . .
C15 O2 Sm1 128.0(2) . .
C5 C1 C2 107.7(3) . .
C5 C1 C6 125.3(3) . .
C2 C1 C6 126.9(3) . .
C5 C1 Sm1 76.26(17) . .
C2 C1 Sm1 75.58(17) . .
C6 C1 Sm1 114.9(2) . .
C3 C2 C1 108.0(3) . .
C3 C2 C7 125.5(4) . .
C1 C2 C7 126.4(4) . .
C3 C2 Sm1 76.21(18) . .
C1 C2 Sm1 74.86(17) . .
C7 C2 Sm1 118.3(2) . .
C2 C3 C4 108.0(3) . .
C2 C3 C8 126.3(3) . .
C4 C3 C8 125.6(4) . .
C2 C3 Sm1 74.66(18) . .
C4 C3 Sm1 76.06(18) . .
C8 C3 Sm1 117.2(2) . .
C5 C4 C3 107.9(3) . .
C5 C4 C9 126.4(3) . .
C3 C4 C9 125.5(3) . .
C5 C4 Sm1 74.56(17) . .
C3 C4 Sm1 74.90(18) . .
C9 C4 Sm1 120.9(2) . .
C1 C5 C4 108.4(3) . .
C1 C5 C10 125.1(3) . .
C4 C5 C10 126.4(3) . .
C1 C5 Sm1 74.62(17) . .
C4 C5 Sm1 76.37(16) . .
C10 C5 Sm1 118.1(2) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O1 C11 C12 105.5(3) . .
O1 C11 H11A 110.7 . .
C12 C11 H11A 110.7 . .
O1 C11 H11B 110.7 . .
C12 C11 H11B 110.7 . .
H11A C11 H11B 108.8 . .
C11 C12 C13 102.8(3) . .
C11 C12 H12A 111.2 . .
C13 C12 H12A 111.2 . .
C11 C12 H12B 111.2 . .
C13 C12 H12B 111.2 . .
H12A C12 H12B 109.1 . .
C14 C13 C12 104.6(3) . .
C14 C13 H13A 110.8 . .
C12 C13 H13A 110.8 . .
C14 C13 H13B 110.8 . .
C12 C13 H13B 110.8 . .
H13A C13 H13B 108.9 . .
O1 C14 C13 108.0(3) . .
O1 C14 H14A 110.1 . .
C13 C14 H14A 110.1 . .
O1 C14 H14B 110.1 . .
C13 C14 H14B 110.1 . .
H14A C14 H14B 108.4 . .
O2 C15 C16 106.0(3) . .
O2 C15 H15A 110.5 . .
C16 C15 H15A 110.5 . .
O2 C15 H15B 110.5 . .
C16 C15 H15B 110.5 . .
H15A C15 H15B 108.7 . .
C17 C16 C15 104.2(3) . .
C17 C16 H16A 110.9 . .
C15 C16 H16A 110.9 . .
C17 C16 H16B 110.9 . .
C15 C16 H16B 110.9 . .
H16A C16 H16B 108.9 . .
C18 C17 C16 104.3(4) . .
C18 C17 H17A 110.9 . .
C16 C17 H17A 110.9 . .
C18 C17 H17B 110.9 . .
C16 C17 H17B 110.9 . .
H17A C17 H17B 108.9 . .
O2 C18 C17 105.1(4) . .
O2 C18 H18A 110.7 . .
C17 C18 H18A 110.7 . .
O2 C18 H18B 110.7 . .
C17 C18 H18B 110.7 . .
H18A C18 H18B 108.8 . .
Sm1 B1 Sm1 93.57(10) . 3_556
Sm1 B1 H1 64.8 . .
Sm1 B1 H1 69.9 3_556 .
Sm1 B1 H2 73.5 . .
Sm1 B1 H2 166.9 3_556 .
H1 B1 H2 105.2 . .
Sm1 B1 H3 171.7 . .
Sm1 B1 H3 80.2 3_556 .
H1 B1 H3 107.6 . .
H2 B1 H3 112.9 . .
Sm1 B1 H4 66.8 . .
Sm1 B1 H4 62.1 3_556 .
H1 B1 H4 106.8 . .
H2 B1 H4 109.5 . .
H3 B1 H4 114.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O2 2.618(2) .
Sm1 O1 2.618(2) .
Sm1 C1 2.768(3) .
Sm1 C2 2.777(3) .
Sm1 C5 2.789(3) .
Sm1 C3 2.797(3) .
Sm1 C4 2.811(3) .
Sm1 B1 2.879(3) .
Sm1 B1 2.941(4) 3_556
Sm1 H1 2.6107 .
O1 C11 1.441(4) .
O1 C14 1.443(4) .
O2 C18 1.433(5) .
O2 C15 1.435(4) .
C1 C5 1.397(4) .
C1 C2 1.415(4) .
C1 C6 1.515(5) .
C2 C3 1.402(5) .
C2 C7 1.514(4) .
C3 C4 1.406(4) .
C3 C8 1.515(5) .
C4 C5 1.406(4) .
C4 C9 1.513(4) .
C5 C10 1.521(4) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.506(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.509(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.446(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.525(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.507(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.495(6) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
B1 Sm1 2.941(4) 3_556
B1 H1 1.0569 .
B1 H2 1.1247 .
B1 H3 1.1541 .
B1 H4 1.1545 .
