#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:05:04 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178489 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/00/4060086.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_4060086
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049137e
_journal_year                    2005
_chemical_formula_sum            'C19 H24 D6 N O P W'
_chemical_formula_weight         509.30
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4030(12)
_cell_length_b                   12.9840(17)
_cell_length_c                   14.5303(19)
_cell_measurement_temperature    173(2)
_cell_volume                     1962.6(4)
_diffrn_ambient_temperature      173(2)
_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    0.0163
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25765
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    5.971
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.268(4)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0111
_refine_ls_R_factor_gt           0.0106
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0140P)²+0.1962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0264
_refine_ls_wR_factor_ref         0.0265
_reflns_number_gt                4628
_reflns_number_total             4715
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 ?'
_cod_database_code               4060086
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
C1 C 0.74657(18) 0.93920(17) -0.04525(12) 0.0226(4) Uani 1 1 d . . .
C2 C 0.7194(2) 1.04558(17) -0.02878(12) 0.0262(4) Uani 1 1 d . . .
C3 C 0.5898(2) 1.05398(18) 0.00270(13) 0.0255(4) Uani 1 1 d . . .
C4 C 0.53580(18) 0.9525(2) 0.00297(13) 0.0227(4) Uani 1 1 d . . .
C5 C 0.63222(19) 0.88210(16) -0.02656(13) 0.0205(4) Uani 1 1 d . . .
C6 C 0.8653(2) 0.8956(2) -0.08877(15) 0.0371(6) Uani 1 1 d . . .
H6A H 0.8540 0.8930 -0.1557 0.056 Uiso 1 1 calc R . .
H6B H 0.8803 0.8259 -0.0653 0.056 Uiso 1 1 calc R . .
H6C H 0.9391 0.9394 -0.0738 0.056 Uiso 1 1 calc R . .
C7 C 0.8007(3) 1.1355(2) -0.05725(16) 0.0446(6) Uani 1 1 d . . .
H7A H 0.7791 1.1553 -0.1205 0.067 Uiso 1 1 calc R . .
H7B H 0.8917 1.1164 -0.0540 0.067 Uiso 1 1 calc R . .
H7C H 0.7844 1.1937 -0.0159 0.067 Uiso 1 1 calc R . .
C8 C 0.5148(3) 1.1509(2) 0.01638(18) 0.0441(7) Uani 1 1 d . . .
H8A H 0.4536 1.1414 0.0670 0.066 Uiso 1 1 calc R . .
H8B H 0.4678 1.1674 -0.0402 0.066 Uiso 1 1 calc R . .
H8C H 0.5736 1.2074 0.0313 0.066 Uiso 1 1 calc R . .
C9 C 0.3974(2) 0.9258(2) 0.01614(16) 0.0343(6) Uani 1 1 d . . .
H9A H 0.3906 0.8612 0.0506 0.051 Uiso 1 1 calc R . .
H9B H 0.3560 0.9177 -0.0440 0.051 Uiso 1 1 calc R . .
H9C H 0.3546 0.9810 0.0505 0.051 Uiso 1 1 calc R . .
C10 C 0.6153(2) 0.76866(18) -0.04177(16) 0.0329(5) Uani 1 1 d . . .
H10A H 0.5409 0.7569 -0.0818 0.049 Uiso 1 1 calc R . .
H10B H 0.6013 0.7344 0.0175 0.049 Uiso 1 1 calc R . .
H10C H 0.6926 0.7405 -0.0709 0.049 Uiso 1 1 calc R . .
C11 C 0.53953(18) 0.93115(16) 0.20122(13) 0.0210(4) Uani 1 1 d . . .
C12 C 0.4604(2) 1.01175(19) 0.23158(15) 0.0254(4) Uani 1 1 d . . .
C13 C 0.3503(2) 0.9948(2) 0.28453(16) 0.0310(5) Uani 1 1 d . . .
C14 C 0.3161(2) 0.8957(2) 0.30954(16) 0.0344(5) Uani 1 1 d . . .
C15 C 0.3914(2) 0.8139(2) 0.28062(16) 0.0312(5) Uani 1 1 d . . .
C16 C 0.5016(2) 0.83152(18) 0.22720(14) 0.0245(4) Uani 1 1 d . . .
C17 C 0.9724(2) 0.9715(2) 0.26573(15) 0.0316(5) Uani 1 1 d . . .
H17A H 0.9087 0.9824 0.3144 0.047 Uiso 1 1 calc R . .
H17B H 1.0541 1.0030 0.2838 0.047 Uiso 1 1 calc R . .
H17C H 0.9848 0.8974 0.2562 0.047 Uiso 1 1 calc R . .
C18 C 1.0593(2) 1.0187(2) 0.08741(15) 0.0326(5) Uani 1 1 d . . .
H18A H 1.0752 0.9460 0.0734 0.049 Uiso 1 1 calc R . .
H18B H 1.1335 1.0473 0.1201 0.049 Uiso 1 1 calc R . .
H18C H 1.0459 1.0568 0.0300 0.049 Uiso 1 1 calc R . .
C19 C 0.9166(2) 1.16597(19) 0.18811(17) 0.0339(5) Uani 1 1 d . . .
H19A H 1.0031 1.1865 0.2074 0.051 Uiso 1 1 calc R . .
H19B H 0.8558 1.1789 0.2383 0.051 Uiso 1 1 calc R . .
H19C H 0.8913 1.2060 0.1339 0.051 Uiso 1 1 calc R . .
N1 N 0.77512(15) 0.83476(12) 0.15521(11) 0.0213(3) Uani 1 1 d . . .
O1 O 0.81664(15) 0.74925(13) 0.17389(12) 0.0389(4) Uani 1 1 d . . .
W1 W 0.709906(6) 0.953132(5) 0.114089(4) 0.01634(2) Uani 1 1 d . . .
P1 P 0.91595(4) 1.02991(4) 0.15986(3) 0.01983(10) Uani 1 1 d . . .
D1 D 0.715(3) 1.021(2) 0.198(2) 0.063(9) Uiso 1 1 d . . .
D12 D 0.483(2) 1.080(2) 0.2174(16) 0.025(6) Uiso 1 1 d . . .
D13 D 0.308(3) 1.048(2) 0.3044(17) 0.036(7) Uiso 1 1 d . . .
D14 D 0.237(2) 0.8881(18) 0.3419(17) 0.032(6) Uiso 1 1 d . . .
D15 D 0.366(2) 0.746(2) 0.2949(16) 0.024(6) Uiso 1 1 d . . .
D16 D 0.541(3) 0.774(2) 0.2064(18) 0.039(8) Uiso 1 1 d . . .
