#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:07:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178491 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/02/4060256.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_4060256
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034268l
_journal_year                    2004
_chemical_formula_sum            'C50 H94 B20 Li N2 O4 P2 Yb'
_chemical_formula_weight         1245.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 112.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.441(5)
_cell_length_b                   11.136(2)
_cell_length_c                   26.313(5)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     6613(2)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2223
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5629
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7365
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2572
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         5629
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.564
_refine_ls_shift/su_mean         0.044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1340P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2038
_refine_ls_wR_factor_ref         0.2261
_reflns_number_gt                4170
_reflns_number_total             5629
_reflns_threshold_expression     >2sigma(I)
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4060256
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.62224(3) 0.47044(6) 1.28013(3) 0.0603(3) Uani 1 1 d . . .
P1 P 0.4824(2) 0.5317(4) 1.1489(2) 0.0748(13) Uani 1 1 d . . .
P2 P 0.7581(2) 0.3869(3) 1.41969(19) 0.0680(12) Uani 1 1 d . . .
N1 N 0.4396(7) 0.6555(12) 1.1267(6) 0.084(4) Uani 1 1 d . . .
N2 N 0.8268(6) 0.4211(11) 1.4312(6) 0.070(4) Uani 1 1 d . . .
O4 O 0.3129(15) 0.932(3) 1.4055(13) 0.27(2) Uani 1 1 d D . .
O5 O 0.4205(17) 0.760(3) 1.4664(14) 0.253(15) Uani 1 1 d D . .
C2 C 0.5188(8) 0.4084(14) 1.2619(7) 0.079(5) Uani 1 1 d . . .
C1 C 0.4610(9) 0.4628(14) 1.2051(8) 0.080(5) Uani 1 1 d . . .
C22 C 0.6566(9) 0.5797(14) 1.3680(8) 0.081(5) Uani 1 1 d . . .
C21 C 0.7212(7) 0.5326(13) 1.4233(7) 0.064(4) Uani 1 1 d . . .
C11 C 0.6576(7) 0.6016(13) 1.2077(7) 0.063(4) Uani 1 1 d . . .
C12 C 0.6439(7) 0.6771(13) 1.2430(8) 0.066(5) Uani 1 1 d . . .
H12 H 0.6707 0.7254 1.2699 0.080 Uiso 1 1 calc R . .
C13 C 0.5826(8) 0.6686(13) 1.2313(6) 0.064(4) Uani 1 1 d . . .
H13 H 0.5626 0.7141 1.2484 0.076 Uiso 1 1 calc R . .
C14 C 0.5549(7) 0.5791(13) 1.1890(6) 0.059(4) Uani 1 1 d . . .
C15 C 0.6050(9) 0.5376(14) 1.1735(7) 0.071(5) Uani 1 1 d . . .
C16 C 0.6049(8) 0.4588(14) 1.1325(7) 0.069(5) Uani 1 1 d . . .
H16 H 0.5705 0.4187 1.1107 0.083 Uiso 1 1 calc R . .
C17 C 0.6566(11) 0.4418(16) 1.1250(9) 0.089(6) Uani 1 1 d . . .
H17 H 0.6573 0.3889 1.0979 0.106 Uiso 1 1 calc R . .
C18 C 0.7086(11) 0.5022(18) 1.1573(10) 0.092(6) Uani 1 1 d . . .
H18 H 0.7427 0.4898 1.1503 0.111 Uiso 1 1 calc R . .
C19 C 0.7109(8) 0.5759(16) 1.1971(8) 0.074(5) Uani 1 1 d . . .
H19 H 0.7466 0.6119 1.2186 0.089 Uiso 1 1 calc R . .
C27 C 0.4582(16) 0.654(3) 1.0385(11) 0.166(13) Uani 1 1 d . . .
H27A H 0.4880 0.7150 1.0527 0.248 Uiso 1 1 calc R . .
H27B H 0.4390 0.6626 0.9993 0.248 Uiso 1 1 calc R . .
H27C H 0.4764 0.5763 1.0471 0.248 Uiso 1 1 calc R . .
C28 C 0.3643(11) 0.573(2) 1.0422(10) 0.120(8) Uani 1 1 d . . .
H28A H 0.3476 0.5757 1.0027 0.181 Uiso 1 1 calc R . .
H28B H 0.3340 0.5902 1.0560 0.181 Uiso 1 1 calc R . .
H28C H 0.3804 0.4949 1.0542 0.181 Uiso 1 1 calc R . .
C29 C 0.4134(11) 0.6670(19) 1.0640(10) 0.111(8) Uani 1 1 d . . .
H29 H 0.3953 0.7467 1.0545 0.133 Uiso 1 1 calc R . .
C24 C 0.4420(10) 0.7682(15) 1.1570(9) 0.090(6) Uani 1 1 d . . .
H24 H 0.4595 0.7474 1.1962 0.108 Uiso 1 1 calc R . .
C25 C 0.3758(8) 0.8086(18) 1.1449(10) 0.103(7) Uani 1 1 d . . .
H25A H 0.3563 0.8282 1.1066 0.154 Uiso 1 1 calc R . .
H25B H 0.3762 0.8778 1.1668 0.154 Uiso 1 1 calc R . .
H25C H 0.3551 0.7443 1.1540 0.154 Uiso 1 1 calc R . .
C26 C 0.4775(10) 0.8673(15) 1.1496(11) 0.117(9) Uani 1 1 d . . .
H26A H 0.5165 0.8388 1.1553 0.176 Uiso 1 1 calc R . .
H26B H 0.4802 0.9297 1.1756 0.176 Uiso 1 1 calc R . .
H26C H 0.4590 0.8985 1.1129 0.176 Uiso 1 1 calc R . .
C31 C 0.6576(8) 0.2358(13) 1.2753(8) 0.073(5) Uani 1 1 d . . .
C32 C 0.6846(8) 0.3177(13) 1.2545(7) 0.069(5) Uani 1 1 d . . .
H32 H 0.6794 0.3274 1.2178 0.083 Uiso 1 1 calc R . .
C33 C 0.7219(8) 0.3843(14) 1.2994(7) 0.067(5) Uani 1 1 d . . .
H33 H 0.7463 0.4451 1.2960 0.080 Uiso 1 1 calc R . .
C34 C 0.7197(7) 0.3530(12) 1.3488(7) 0.062(4) Uani 1 1 d . . .
C35 C 0.6752(7) 0.2527(12) 1.3331(7) 0.055(4) Uani 1 1 d . . .
C36 C 0.6601(9) 0.1695(14) 1.3651(8) 0.086(6) Uani 1 1 d . . .
H36 H 0.6718 0.1816 1.4028 0.103 Uiso 1 1 calc R . .
C37 C 0.6289(10) 0.0732(15) 1.3416(9) 0.088(6) Uani 1 1 d . . .
H37 H 0.6197 0.0168 1.3631 0.106 Uiso 1 1 calc R . .
C38 C 0.6094(9) 0.0545(15) 1.2837(11) 0.099(8) Uani 1 1 d . . .
H38 H 0.5885 -0.0149 1.2682 0.119 Uiso 1 1 calc R . .
C39 C 0.6207(7) 0.1354(14) 1.2512(8) 0.066(5) Uani 1 1 d . . .
H39 H 0.6047 0.1258 1.2132 0.080 Uiso 1 1 calc R . .
C41 C 0.8689(12) 0.2171(17) 1.4665(12) 0.141(11) Uani 1 1 d . . .
H41A H 0.8979 0.1747 1.4966 0.211 Uiso 1 1 calc R . .
H41B H 0.8742 0.1985 1.4330 0.211 Uiso 1 1 calc R . .
H41C H 0.8299 0.1931 1.4630 0.211 Uiso 1 1 calc R . .
C42 C 0.8739(14) 0.387(2) 1.5302(9) 0.140(10) Uani 1 1 d . . .
H42A H 0.8760 0.4731 1.5336 0.211 Uiso 1 1 calc R . .
H42B H 0.9067 0.3521 1.5597 0.211 Uiso 1 1 calc R . .
H42C H 0.8374 0.3594 1.5319 0.211 Uiso 1 1 calc R . .
C43 C 0.8762(10) 0.3521(16) 1.4772(9) 0.097(7) Uani 1 1 d . . .
H43 H 0.9147 0.3767 1.4770 0.117 Uiso 1 1 calc R . .
C44 C 0.8509(9) 0.4860(14) 1.3972(8) 0.080(5) Uani 1 1 d . . .
H44 H 0.8166 0.5257 1.3695 0.096 Uiso 1 1 calc R . .
C45 C 0.8757(11) 0.4033(18) 1.3632(11) 0.114(8) Uani 1 1 d . . .
H45A H 0.9138 0.3728 1.3867 0.171 Uiso 1 1 calc R . .
H45B H 0.8797 0.4488 1.3338 0.171 Uiso 1 1 calc R . .
H45C H 0.8490 0.3376 1.3482 0.171 Uiso 1 1 calc R . .
C46 C 0.8943(12) 0.587(2) 1.4234(10) 0.123(8) Uani 1 1 d . . .
H46A H 0.8728 0.6602 1.4218 0.185 Uiso 1 1 calc R . .
H46B H 0.9200 0.5977 1.4038 0.185 Uiso 1 1 calc R . .
H46C H 0.9175 0.5677 1.4611 0.185 Uiso 1 1 calc R . .
O3 O 0.4067(7) 0.8575(16) 1.3556(8) 0.140(6) Uani 1 1 d DU . .
C51 C 0.440(3) 0.954(5) 1.371(4) 0.59(8) Uani 1 1 d DU . .
H51A H 0.4600 0.9534 1.4109 0.705 Uiso 1 1 calc R . .
H51B H 0.4149 1.0246 1.3611 0.705 Uiso 1 1 calc R . .
C52 C 0.4836(18) 0.964(4) 1.348(2) 0.23(2) Uani 1 1 d DU . .
H52A H 0.4813 1.0422 1.3306 0.277 Uiso 1 1 calc R . .
H52B H 0.5230 0.9542 1.3757 0.277 Uiso 1 1 calc R . .
C53 C 0.473(2) 0.884(3) 1.313(2) 0.27(3) Uani 1 1 d DU . .
H53A H 0.5081 0.8353 1.3191 0.320 Uiso 1 1 calc R . .
H53B H 0.4598 0.9176 1.2760 0.320 Uiso 1 1 calc R . .
C54 C 0.427(2) 0.815(3) 1.320(2) 0.39(5) Uani 1 1 d DU . .
H54A H 0.3945 0.8079 1.2844 0.466 Uiso 1 1 calc R . .
H54B H 0.4423 0.7343 1.3312 0.466 Uiso 1 1 calc R . .
O6 O 0.3202(10) 0.663(2) 1.3608(10) 0.177(9) Uani 1 1 d DU . .
C81 C 0.2812(16) 0.648(3) 1.3093(13) 0.204(16) Uani 1 1 d DU . .
H81A H 0.3022 0.6478 1.2846 0.245 Uiso 1 1 calc R . .
H81B H 0.2539 0.7152 1.2993 0.245 Uiso 1 1 calc R . .
C82 C 0.2481(18) 0.538(4) 1.3022(16) 0.31(3) Uani 1 1 d DU . .
H82A H 0.2064 0.5515 1.2806 0.374 Uiso 1 1 calc R . .
H82B H 0.2629 0.4777 1.2841 0.374 Uiso 1 1 calc R . .
C83 C 0.256(3) 0.507(4) 1.350(2) 0.44(5) Uani 1 1 d DU . .
H83A H 0.2571 0.4198 1.3532 0.532 Uiso 1 1 calc R . .
H83B H 0.2250 0.5378 1.3607 0.532 Uiso 1 1 calc R . .
C84 C 0.313(3) 0.559(4) 1.3820(14) 0.52(7) Uani 1 1 d DU . .
H84A H 0.3152 0.5716 1.4193 0.621 Uiso 1 1 calc R . .
H84B H 0.3438 0.5037 1.3834 0.621 Uiso 1 1 calc R . .
C61 C 0.284(4) 1.136(4) 1.365(3) 0.46(7) Uani 1 1 d D . .
H61A H 0.2842 1.1567 1.3298 0.689 Uiso 1 1 calc R . .
H61B H 0.2911 1.2071 1.3875 0.689 Uiso 1 1 calc R . .
H61C H 0.2459 1.1034 1.3604 0.689 Uiso 1 1 calc R . .
C62 C 0.333(2) 1.042(4) 1.394(3) 0.47(8) Uani 1 1 d D . .
H62A H 0.3545 1.0264 1.3699 0.562 Uiso 1 1 calc R . .
H62B H 0.3610 1.0757 1.4276 0.562 Uiso 1 1 calc R . .
C63 C 0.2681(19) 0.954(3) 1.425(2) 0.29(3) Uani 1 1 d D . .
H63A H 0.2301 0.9492 1.3943 0.350 Uiso 1 1 calc R . .
H63B H 0.2726 1.0345 1.4396 0.350 Uiso 1 1 calc R . .
C64 C 0.268(3) 0.865(5) 1.470(2) 0.39(5) Uani 1 1 d D . .
H64A H 0.3075 0.8384 1.4913 0.578 Uiso 1 1 calc R . .
H64B H 0.2436 0.7964 1.4534 0.578 Uiso 1 1 calc R . .
H64C H 0.2520 0.9039 1.4942 0.578 Uiso 1 1 calc R . .
C71 C 0.448(4) 0.822(8) 1.514(3) 0.74(15) Uani 1 1 d D . .
H71A H 0.4260 0.8137 1.5382 0.883 Uiso 1 1 calc R . .
H71B H 0.4502 0.9070 1.5068 0.883 Uiso 1 1 calc R . .
C72 C 0.508(4) 0.771(6) 1.541(3) 0.59(13) Uani 1 1 d D . .
H72A H 0.5329 0.8000 1.5227 0.710 Uiso 1 1 calc R . .
H72B H 0.5250 0.7963 1.5793 0.710 Uiso 1 1 calc R . .
C73 C 0.504(5) 0.648(8) 1.538(2) 0.59(11) Uani 1 1 d D . .
H73A H 0.4907 0.6120 1.5649 0.703 Uiso 1 1 calc R . .
H73B H 0.5404 0.6096 1.5394 0.703 Uiso 1 1 calc R . .
C74 C 0.458(2) 0.654(5) 1.483(4) 0.49(9) Uani 1 1 d D . .
H74A H 0.4777 0.6448 1.4571 0.588 Uiso 1 1 calc R . .
H74B H 0.4328 0.5848 1.4783 0.588 Uiso 1 1 calc R . .
B3 B 0.4727(9) 0.529(2) 1.2655(10) 0.083(7) Uani 1 1 d . . .
H3 H 0.4894 0.6214 1.2758 0.100 Uiso 1 1 calc R . .
B7 B 0.4907(11) 0.409(2) 1.3131(11) 0.088(7) Uani 1 1 d . . .
H7 H 0.5192 0.4251 1.3565 0.105 Uiso 1 1 calc R . .
B11 B 0.4937(11) 0.278(2) 1.2779(10) 0.088(7) Uani 1 1 d . . .
H11 H 0.5241 0.2042 1.2982 0.106 Uiso 1 1 calc R . .
B6 B 0.4792(9) 0.3148(16) 1.2104(12) 0.088(8) Uani 1 1 d . . .
H6 H 0.5003 0.2695 1.1855 0.106 Uiso 1 1 calc R . .
B10 B 0.4257(11) 0.2458(19) 1.2290(11) 0.092(7) Uani 1 1 d . . .
H10 H 0.4107 0.1537 1.2158 0.110 Uiso 1 1 calc R . .
B5 B 0.4054(10) 0.366(2) 1.1816(11) 0.084(7) Uani 1 1 d . . .
H5 H 0.3779 0.3519 1.1378 0.100 Uiso 1 1 calc R . .
B4 B 0.4000(11) 0.4971(19) 1.2167(11) 0.084(7) Uani 1 1 d . . .
H4 H 0.3684 0.5687 1.1955 0.101 Uiso 1 1 calc R . .
B8 B 0.4193(13) 0.463(2) 1.2878(15) 0.119(11) Uani 1 1 d . . .
H8 H 0.4011 0.5128 1.3138 0.143 Uiso 1 1 calc R . .
B12 B 0.4346(12) 0.304(2) 1.2962(12) 0.100(8) Uani 1 1 d . . .
H12A H 0.4264 0.2497 1.3274 0.120 Uiso 1 1 calc R . .
B9 B 0.3726(14) 0.361(2) 1.2357(15) 0.137(13) Uani 1 1 d . . .
H9 H 0.3258 0.3451 1.2283 0.165 Uiso 1 1 calc R . .
B23 B 0.6557(9) 0.5069(18) 1.4262(9) 0.074(6) Uani 1 1 d . . .
H23 H 0.6385 0.4148 1.4236 0.089 Uiso 1 1 calc R . .
B31 B 0.6104(10) 0.6374(16) 1.3977(10) 0.076(6) Uani 1 1 d . . .
H31 H 0.5619 0.6326 1.3771 0.091 Uiso 1 1 calc R . .
B30 B 0.6548(12) 0.7338(14) 1.3760(9) 0.081(7) Uani 1 1 d . . .
H30 H 0.6355 0.7934 1.3401 0.097 Uiso 1 1 calc R . .
B26 B 0.7218(9) 0.6632(15) 1.3902(8) 0.062(5) Uani 1 1 d . . .
H26 H 0.7473 0.6731 1.3639 0.074 Uiso 1 1 calc R . .
B28 B 0.7116(12) 0.711(2) 1.4916(11) 0.098(8) Uani 1 1 d . . .
H28 H 0.7296 0.7557 1.5321 0.118 Uiso 1 1 calc R . .
B29 B 0.7145(10) 0.7788(18) 1.4316(10) 0.080(7) Uani 1 1 d . . .
H29A H 0.7347 0.8674 1.4320 0.096 Uiso 1 1 calc R . .
B25 B 0.7569(11) 0.6519(19) 1.4641(10) 0.091(8) Uani 1 1 d . . .
H25 H 0.8051 0.6566 1.4867 0.109 Uiso 1 1 calc R . .
B24 B 0.7150(11) 0.5572(19) 1.4855(9) 0.080(6) Uani 1 1 d . . .
H24A H 0.7348 0.4999 1.5221 0.097 Uiso 1 1 calc R . .
B27 B 0.6432(11) 0.622(2) 1.4685(11) 0.095(8) Uani 1 1 d . . .
H27 H 0.6159 0.6068 1.4928 0.114 Uiso 1 1 calc R . .
B32 B 0.6463(11) 0.7650(19) 1.4374(10) 0.083(7) Uani 1 1 d . . .
H32A H 0.6219 0.8439 1.4428 0.099 Uiso 1 1 calc R . .
Li1 Li 0.365(2) 0.803(6) 1.394(3) 0.16(2) Uani 1 1 d . . .
