#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060138.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_4060138
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0492606
_journal_year                    2005
_chemical_formula_sum            'C42 H44 N2 O4 S2 Yb2'
_chemical_formula_weight         1050.99
_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                 105.223(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.052(4)
_cell_length_b                   8.375(3)
_cell_length_c                   17.511(5)
_cell_measurement_reflns_used    752
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.230
_cell_measurement_theta_min      2.945
_cell_volume                     1988.6(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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7971
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    4.822
_exptl_absorpt_correction_T_max  0.6990
_exptl_absorpt_correction_T_min  0.3786
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0440
_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)+(0.0651P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                2360
_reflns_number_total             3481
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4060138
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 1.02964(3) 0.89532(5) 0.10613(2) 0.04792(18) Uani 1 1 d . . .
S1 S 0.75048(17) 0.7596(3) -0.08332(14) 0.0542(7) Uani 1 1 d . . .
O1 O 0.9204(4) 0.9202(7) -0.0285(3) 0.0423(15) Uani 1 1 d . . .
N1 N 0.8784(5) 0.7498(9) 0.0534(4) 0.0421(18) Uani 1 1 d . . .
C1 C 0.9394(16) 1.129(2) 0.1562(8) 0.116(7) Uani 1 1 d . . .
H1A H 0.8926 1.2039 0.1235 0.140 Uiso 1 1 calc R . .
C2 C 1.0398(13) 1.1547(14) 0.1901(9) 0.083(4) Uani 1 1 d . . .
H2A H 1.0767 1.2516 0.1849 0.100 Uiso 1 1 calc R . .
C3 C 1.0701(9) 1.0383(17) 0.2422(7) 0.072(3) Uani 1 1 d . . .
H3A H 1.1348 1.0357 0.2807 0.087 Uiso 1 1 calc R . .
C4 C 0.9979(13) 0.9447(15) 0.2441(7) 0.081(4) Uani 1 1 d . . .
H4A H 1.0009 0.8615 0.2840 0.097 Uiso 1 1 calc R . .
C5 C 0.9163(11) 0.991(3) 0.1930(12) 0.113(7) Uani 1 1 d . . .
H5A H 0.8498 0.9518 0.1899 0.135 Uiso 1 1 calc R . .
C6 C 1.1836(12) 0.7633(19) 0.0772(10) 0.090(4) Uani 1 1 d . . .
H6A H 1.2198 0.8063 0.0410 0.108 Uiso 1 1 calc R . .
C7 C 1.2082(8) 0.7870(15) 0.1555(11) 0.094(5) Uani 1 1 d . . .
H7A H 1.2657 0.8459 0.1863 0.113 Uiso 1 1 calc R . .
C8 C 1.1465(12) 0.6813(19) 0.1864(7) 0.086(4) Uani 1 1 d . . .
H8A H 1.1546 0.6549 0.2423 0.103 Uiso 1 1 calc R . .
C9 C 1.0911(10) 0.6028(14) 0.1247(11) 0.084(4) Uani 1 1 d . . .
H9A H 1.0495 0.5106 0.1284 0.101 Uiso 1 1 calc R . .
C10 C 1.1123(12) 0.6515(19) 0.0579(9) 0.093(5) Uani 1 1 d . . .
H10A H 1.0894 0.6002 0.0060 0.111 Uiso 1 1 calc R . .
C11 C 0.8612(6) 0.8172(11) -0.0148(5) 0.039(2) Uani 1 1 d . . .
C12 C 0.7268(6) 0.6329(10) -0.0116(5) 0.044(2) Uani 1 1 d . . .
C13 C 0.6481(7) 0.5312(13) -0.0160(7) 0.063(3) Uani 1 1 d . . .
H13 H 0.5972 0.5254 -0.0622 0.075 Uiso 1 1 calc R . .
C14 C 0.6453(8) 0.4405(13) 0.0470(8) 0.069(3) Uani 1 1 d . . .
H14 H 0.5923 0.3724 0.0445 0.082 Uiso 1 1 calc R . .
C15 C 0.7208(8) 0.4490(13) 0.1148(7) 0.067(3) Uani 1 1 d . . .
H15 H 0.7181 0.3856 0.1578 0.080 Uiso 1 1 calc R . .
C16 C 0.8002(7) 0.5480(12) 0.1213(6) 0.056(3) Uani 1 1 d . . .
H16 H 0.8510 0.5522 0.1676 0.067 Uiso 1 1 calc R . .
C17 C 0.8021(6) 0.6392(10) 0.0581(5) 0.042(2) Uani 1 1 d . . .
O2 O 0.9663(16) 0.572(2) 0.3421(12) 0.219(7) Uiso 1 1 d . . .
C18 C 1.0237(18) 0.440(3) 0.3688(15) 0.188(9) Uiso 1 1 d . . .
H18A H 1.0587 0.4083 0.3302 0.225 Uiso 1 1 calc R . .
H18B H 1.0720 0.4642 0.4181 0.225 Uiso 1 1 calc R . .
C19 C 0.9679(13) 0.325(3) 0.3794(10) 0.134(6) Uiso 1 1 d . . .
H19A H 0.9820 0.2977 0.4350 0.161 Uiso 1 1 calc R . .
H19B H 0.9774 0.2315 0.3498 0.161 Uiso 1 1 calc R . .
C20 C 0.8742(18) 0.382(3) 0.3525(14) 0.172(8) Uiso 1 1 d . . .
H20A H 0.8457 0.3452 0.2988 0.206 Uiso 1 1 calc R . .
H20B H 0.8338 0.3424 0.3856 0.206 Uiso 1 1 calc R . .
C21 C 0.8760(16) 0.540(3) 0.3542(12) 0.153(7) Uiso 1 1 d . . .
H21A H 0.8711 0.5802 0.4049 0.184 Uiso 1 1 calc R . .
H21B H 0.8232 0.5847 0.3125 0.184 Uiso 1 1 calc R . .
