#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060136.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_4060136
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0492606
_journal_year                    2005
_chemical_formula_sum            'C40 H48 N2 O2 S2 Yb2'
_chemical_formula_weight         999.00
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.9650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9171(12)
_cell_length_b                   10.6077(12)
_cell_length_c                   16.9229(18)
_cell_measurement_reflns_used    6062
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.232
_cell_measurement_theta_min      2.285
_cell_volume                     1901.8(4)
_diffrn_ambient_temperature      293(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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8904
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        7.93
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    5.033
_exptl_absorpt_correction_T_max  0.4326
_exptl_absorpt_correction_T_min  0.2718
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_ls_extinction_coef       0.00305(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0220P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                3370
_reflns_number_total             3921
_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      P2(1)/c
_cod_database_code               4060136
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.415392(11) 0.128318(12) 0.085657(7) 0.02926(6) Uani 1 1 d . . .
S1 S 0.62895(7) 0.05667(7) 0.04139(5) 0.03757(18) Uani 1 1 d . . .
N1 N 0.6022(2) 0.2486(2) 0.15662(13) 0.0338(6) Uani 1 1 d . . .
H1A H 0.5755 0.3186 0.1774 0.041 Uiso 1 1 calc R . .
H1B H 0.6446 0.2020 0.1989 0.041 Uiso 1 1 calc R . .
C1 C 0.4521(4) 0.0853(4) 0.2451(2) 0.0589(11) Uani 1 1 d . . .
H1C H 0.5090 0.1330 0.2884 0.071 Uiso 1 1 calc R . .
C2 C 0.4809(3) -0.0264(4) 0.21203(19) 0.0515(9) Uani 1 1 d . . .
H2A H 0.5618 -0.0710 0.2285 0.062 Uiso 1 1 calc R . .
C3 C 0.3708(3) -0.0758(3) 0.16193(19) 0.0491(9) Uani 1 1 d . . .
H3A H 0.3612 -0.1611 0.1390 0.059 Uiso 1 1 calc R . .
C4 C 0.2729(3) 0.0071(4) 0.1628(2) 0.0538(9) Uani 1 1 d . . .
H4A H 0.1829 -0.0107 0.1416 0.065 Uiso 1 1 calc R . .
C5 C 0.3239(4) 0.1088(4) 0.2150(2) 0.0605(11) Uani 1 1 d . . .
H5A H 0.2750 0.1735 0.2351 0.073 Uiso 1 1 calc R . .
C6 C 0.2226(4) 0.2206(4) -0.0205(3) 0.0684(12) Uani 1 1 d . . .
H6A H 0.1521 0.1710 -0.0524 0.082 Uiso 1 1 calc R . .
C7 C 0.2227(4) 0.2810(5) 0.0494(3) 0.0768(14) Uani 1 1 d . . .
H7A H 0.1524 0.2821 0.0761 0.092 Uiso 1 1 calc R . .
C8 C 0.3253(6) 0.3553(4) 0.0693(3) 0.0842(18) Uani 1 1 d . . .
H8A H 0.3406 0.4200 0.1119 0.101 Uiso 1 1 calc R . .
C9 C 0.3913(4) 0.3429(4) 0.0084(4) 0.0804(16) Uani 1 1 d . . .
H9A H 0.4598 0.3971 0.0003 0.096 Uiso 1 1 calc R . .
C10 C 0.3238(4) 0.2568(4) -0.0464(2) 0.0631(11) Uani 1 1 d . . .
H10A H 0.3383 0.2382 -0.1001 0.076 Uiso 1 1 calc R . .
C11 C 0.7160(3) 0.1982(3) 0.05415(16) 0.0316(6) Uani 1 1 d . . .
C12 C 0.8087(3) 0.2285(3) 0.01378(18) 0.0440(8) Uani 1 1 d . . .
H12 H 0.8312 0.1698 -0.0210 0.053 Uiso 1 1 calc R . .
C13 C 0.8678(3) 0.3437(3) 0.0243(2) 0.0503(9) Uani 1 1 d . . .
H13 H 0.9301 0.3618 -0.0030 0.060 Uiso 1 1 calc R . .
C14 C 0.8354(3) 0.4326(3) 0.07498(19) 0.0459(8) Uani 1 1 d . . .
H14 H 0.8724 0.5121 0.0798 0.055 Uiso 1 1 calc R . .
C15 C 0.7475(3) 0.4027(3) 0.11861(19) 0.0409(7) Uani 1 1 d . . .
H15 H 0.7272 0.4612 0.1543 0.049 Uiso 1 1 calc R . .
C16 C 0.6896(3) 0.2861(3) 0.10932(16) 0.0296(6) Uani 1 1 d . . .
C17 C 0.8980(4) 0.1893(4) 0.3009(2) 0.0689(11) Uani 1 1 d . . .
H17A H 0.8663 0.2749 0.2933 0.083 Uiso 1 1 calc R . .
H17B H 0.9403 0.1773 0.3578 0.083 Uiso 1 1 calc R . .
C18 C 0.9844(4) 0.1639(4) 0.2488(3) 0.0653(11) Uani 1 1 d . . .
H18A H 1.0715 0.1708 0.2794 0.078 Uiso 1 1 calc R . .
H18B H 0.9702 0.2226 0.2035 0.078 Uiso 1 1 calc R . .
C19 C 0.9545(4) 0.0303(4) 0.2186(2) 0.0715(12) Uani 1 1 d . . .
H19A H 0.9284 0.0283 0.1596 0.086 Uiso 1 1 calc R . .
H19B H 1.0277 -0.0237 0.2364 0.086 Uiso 1 1 calc R . .
C20 C 0.8508(4) -0.0110(4) 0.2545(3) 0.0800(13) Uani 1 1 d . . .
H20A H 0.7901 -0.0605 0.2154 0.096 Uiso 1 1 calc R . .
H20B H 0.8834 -0.0622 0.3024 0.096 Uiso 1 1 calc R . .
O1 O 0.7941(3) 0.0976(3) 0.27523(19) 0.0783(9) Uani 1 1 d . . .
