#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060139.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_4060139
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0492606
_journal_year                    2005
_chemical_formula_sum            'C54 H58 N4 O4 S2 Yb2'
_chemical_formula_weight         1237.24
_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
_cell_angle_alpha                115.778(5)
_cell_angle_beta                 101.400(7)
_cell_angle_gamma                100.963(7)
_cell_formula_units_Z            1
_cell_length_a                   11.112(6)
_cell_length_b                   11.338(6)
_cell_length_c                   12.039(6)
_cell_measurement_reflns_used    846
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.062
_cell_measurement_theta_min      3.267
_cell_volume                     1271.7(11)
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4617
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        3.86
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    3.785
_exptl_absorpt_correction_T_max  0.7034
_exptl_absorpt_correction_T_min  0.3509
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0457
_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)+(0.0995P)²+0.8077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                3781
_reflns_number_total             4166
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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-1
_cod_database_code               4060139
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.51397(2) -0.07331(3) 0.61951(3) 0.03834(16) Uani 1 1 d . . .
S1 S 0.2239(2) 0.0985(2) 0.6335(3) 0.0569(6) Uani 1 1 d . . .
N1 N 0.3121(5) 0.1453(6) 0.4538(6) 0.0360(12) Uani 1 1 d . . .
N2 N 0.1779(10) 0.6592(10) 0.8712(8) 0.093(3) Uani 1 1 d . . .
H2A H 0.1036 0.6717 0.8574 0.111 Uiso 1 1 calc R . .
H2B H 0.2463 0.7286 0.9212 0.111 Uiso 1 1 calc R . .
O1 O 0.4042(4) 0.0316(5) 0.5321(5) 0.0381(10) Uani 1 1 d . . .
O2 O 0.9336(18) 0.701(2) 0.9496(17) 0.198(7) Uiso 1 1 d . . .
C1 C 0.4364(10) -0.3168(10) 0.5924(13) 0.071(3) Uani 1 1 d . . .
H1A H 0.4880 -0.3579 0.6320 0.086 Uiso 1 1 calc R . .
C2 C 0.3481(14) -0.2526(13) 0.6397(12) 0.100(5) Uani 1 1 d . . .
H2D H 0.3293 -0.2390 0.7199 0.120 Uiso 1 1 calc R . .
C3 C 0.2773(8) -0.2326(9) 0.5451(11) 0.066(3) Uani 1 1 d . . .
H3A H 0.1995 -0.2039 0.5452 0.079 Uiso 1 1 calc R . .
C4 C 0.3200(9) -0.2896(10) 0.4415(11) 0.069(3) Uani 1 1 d . . .
H4A H 0.2786 -0.3051 0.3544 0.083 Uiso 1 1 calc R . .
C5 C 0.4155(8) -0.3383(9) 0.4710(13) 0.072(3) Uani 1 1 d . . .
H5A H 0.4524 -0.3960 0.4083 0.087 Uiso 1 1 calc R . .
C6 C 0.7029(9) 0.0396(9) 0.8395(8) 0.061(2) Uani 1 1 d . . .
H6A H 0.7737 0.0035 0.8565 0.073 Uiso 1 1 calc R . .
C7 C 0.7079(9) 0.1399(9) 0.8033(9) 0.061(2) Uani 1 1 d . . .
H7A H 0.7832 0.1859 0.7898 0.073 Uiso 1 1 calc R . .
C8 C 0.6008(10) 0.1810(10) 0.8115(9) 0.066(3) Uani 1 1 d . . .
H8A H 0.5873 0.2614 0.8058 0.079 Uiso 1 1 calc R . .
C9 C 0.5261(10) 0.1051(12) 0.8500(9) 0.075(3) Uani 1 1 d . . .
H9A H 0.4517 0.1239 0.8782 0.090 Uiso 1 1 calc R . .
C10 C 0.5913(11) 0.0193(11) 0.8711(9) 0.071(3) Uani 1 1 d . . .
H10A H 0.5692 -0.0334 0.9147 0.085 Uiso 1 1 calc R . .
C11 C 0.3183(6) 0.0959(7) 0.5298(7) 0.0392(16) Uani 1 1 d . . .
C12 C 0.2117(6) 0.1978(7) 0.4243(8) 0.0403(16) Uani 1 1 d . . .
C13 C 0.2390(8) 0.3371(9) 0.4638(10) 0.056(2) Uani 1 1 d . . .
H13 H 0.3225 0.3975 0.5117 0.067 Uiso 1 1 calc R . .
C14 C 0.1386(9) 0.3846(10) 0.4302(11) 0.066(3) Uani 1 1 d . . .
H14 H 0.1559 0.4779 0.4562 0.079 Uiso 1 1 calc R . .
C15 C 0.0161(8) 0.2980(11) 0.3604(10) 0.066(3) Uani 1 1 d . . .
H15 H -0.0499 0.3324 0.3408 0.079 Uiso 1 1 calc R . .
C16 C -0.0095(8) 0.1627(10) 0.3197(9) 0.061(2) Uani 1 1 d . . .
H16 H -0.0932 0.1038 0.2699 0.073 Uiso 1 1 calc R . .
C17 C 0.0861(7) 0.1085(8) 0.3502(8) 0.0488(18) Uani 1 1 d . . .
H17 H 0.0669 0.0145 0.3218 0.059 Uiso 1 1 calc R . .
C18 C 0.2111(8) 0.2674(9) 0.6972(8) 0.0484(18) Uani 1 1 d . . .
C19 C 0.3178(9) 0.3804(10) 0.7781(9) 0.064(2) Uani 1 1 d . . .
H19 H 0.3985 0.3680 0.7944 0.077 Uiso 1 1 calc R . .
C20 C 0.3090(10) 0.5097(11) 0.8349(9) 0.069(3) Uani 1 1 d . . .
H20 H 0.3833 0.5847 0.8876 0.083 Uiso 1 1 calc R . .
C21 C 0.1870(10) 0.5309(11) 0.8143(8) 0.067(3) Uani 1 1 d . . .
C22 C 0.0823(9) 0.4183(11) 0.7347(10) 0.069(3) Uani 1 1 d . . .
H22 H 0.0013 0.4304 0.7204 0.082 Uiso 1 1 calc R . .
C23 C 0.0904(8) 0.2859(9) 0.6736(9) 0.055(2) Uani 1 1 d . . .
H23 H 0.0167 0.2111 0.6180 0.066 Uiso 1 1 calc R . .
C24 C 0.836(3) 0.596(3) 0.931(3) 0.186(10) Uiso 1 1 d . . .
H24A H 0.8503 0.5843 1.0072 0.223 Uiso 1 1 calc R . .
H24B H 0.8298 0.5109 0.8566 0.223 Uiso 1 1 calc R . .
C25 C 0.721(3) 0.634(3) 0.909(3) 0.214(12) Uiso 1 1 d . . .
H25A H 0.6724 0.5838 0.8171 0.257 Uiso 1 1 calc R . .
H25B H 0.6662 0.6102 0.9550 0.257 Uiso 1 1 calc R . .
C26 C 0.754(3) 0.771(3) 0.953(3) 0.223(12) Uiso 1 1 d . . .
H26A H 0.7384 0.8186 1.0349 0.268 Uiso 1 1 calc R . .
H26B H 0.7040 0.7902 0.8904 0.268 Uiso 1 1 calc R . .
C27 C 0.888(3) 0.817(3) 0.969(3) 0.224(12) Uiso 1 1 d . . .
H27A H 0.9345 0.8939 1.0553 0.269 Uiso 1 1 calc R . .
H27B H 0.9010 0.8448 0.9054 0.269 Uiso 1 1 calc R . .
