#------------------------------------------------------------------------------
#$Date: 2016-02-19 14:29:56 +0000 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/72/2007227.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2007227
loop_
_publ_author_name
'Oh, Jane M.'
'Geib, Steven J.'
'Cooper, N. John'
_publ_section_title
;
 The Final Member of an Isologous Series of Arenetricarbonyl Complexes:
 [W(\h^6^-C~6~H~6~)(CO)~3~]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              581
_journal_page_last               583
_journal_paper_doi               10.1107/S0108270197009955
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[W (C6 H6) (C1 O1)3]'
_chemical_formula_moiety         'C9 H6 O3 W'
_chemical_formula_sum            'C9 H6 O3 W'
_chemical_formula_weight         345.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.23(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.1119(12)
_cell_length_b                   11.047(2)
_cell_length_c                   6.7488(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     446.94(15)
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      208(2)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       \w
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1479
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.890
_exptl_absorpt_correction_T_max  0.5586
_exptl_absorpt_correction_T_min  0.0960
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.14
_refine_diff_density_max         '1.995 (0.73\%A from W)'
_refine_diff_density_min         -1.665
_refine_ls_extinction_coef       0.0018(10)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.259
_refine_ls_goodness_of_fit_obs   1.262
_refine_ls_hydrogen_treatment
'refall [C-H distances range from 0.82(9) to 1.07(4)\%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.267
_refine_ls_restrained_S_obs      1.262
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/esd_max         -0.099
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0454P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0738
_refine_ls_wR_factor_obs         .0713
_reflns_number_observed          1292
_reflns_number_total             1368
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fr1065.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0454P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0454P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        446.9(2)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2007227
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
W .02131(15) .0253(2) .0257(2) .000 .00520(9) .000
O1 .044(3) .131(9) .035(3) .000 -.004(3) .000
O2 .074(3) .039(2) .058(3) -.015(2) .033(2) .002(2)
C1 .029(3) .061(5) .030(3) .000 .008(2) .000
C2 .038(2) .033(2) .037(2) -.003(2) .012(2) -.006(2)
C3 .032(2) .058(4) .036(2) .009(2) .014(2) -.003(2)
C4 .051(3) .031(3) .034(2) .007(2) .013(2) -.004(2)
C5 .036(2) .036(3) .027(2) -.004(2) .007(2) -.006(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
W .33299(3) .2500 .03069(3) .02402(11) Uani d S 1 . W
O1 .7062(12) .2500 .4146(11) .072(3) Uani d S 1 . O
O2 .0733(10) .0592(4) .2339(8) .0543(12) Uani d . 1 . O
C1 .5642(12) .2500 .2760(11) .040(2) Uani d S 1 . C
C2 .1713(9) .1302(5) .1579(8) .0352(10) Uani d . 1 . C
C3 .5933(9) .1860(6) -.1624(8) .0411(13) Uani d . 1 . C
C4 .3950(11) .1220(5) -.2340(8) .0379(11) Uani d . 1 . C
C5 .1939(8) .1875(5) -.3071(7) .0329(10) Uani d . 1 . C
H3 .751(7) .143(5) -.114(7) .009(10) Uiso d . 1 . H
H4 .406(15) .048(8) -.226(12) .06(2) Uiso d . 1 . H
H5 .078(9) .129(6) -.357(8) .021(13) Uiso d . 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 W C2 . 4_565 85.6(3) yes
C2 W C1 . . 88.4(2) yes
C2 W C1 4_565 . 88.4(2) ?
C2 W C3 . 4_565 154.7(2) ?
C2 W C3 4_565 4_565 119.7(2) ?
C1 W C3 . 4_565 90.8(2) ?
C2 W C3 . . 119.7(2) ?
C2 W C3 4_565 . 154.7(2) ?
C1 W C3 . . 90.8(2) ?
C3 W C3 4_565 . 35.0(3) ?
C2 W C4 . 4_565 155.3(2) ?
C2 W C4 4_565 4_565 95.5(2) ?
C1 W C4 . 4_565 116.3(2) ?
C3 W C4 4_565 4_565 34.6(2) ?
C3 W C4 . 4_565 62.4(2) ?
C2 W C4 . . 95.5(2) ?
C2 W C4 4_565 . 155.3(2) ?
C1 W C4 . . 116.3(2) ?
C3 W C4 4_565 . 62.4(2) ?
C3 W C4 . . 34.6(2) ?
C4 W C4 4_565 . 73.4(3) ?
C2 W C5 . . 96.2(2) ?
C2 W C5 4_565 . 120.2(2) ?
C1 W C5 . . 151.3(2) ?
C3 W C5 4_565 . 73.1(2) ?
C3 W C5 . . 62.3(2) ?
C4 W C5 4_565 . 61.9(2) ?
C4 W C5 . . 35.1(2) ?
C2 W C5 . 4_565 120.2(2) ?
C2 W C5 4_565 4_565 96.2(2) ?
C1 W C5 . 4_565 151.2(2) ?
C3 W C5 4_565 4_565 62.3(2) ?
C3 W C5 . 4_565 73.1(2) ?
C4 W C5 4_565 4_565 35.1(2) ?
C4 W C5 . 4_565 61.9(2) ?
C5 W C5 . 4_565 33.8(3) ?
C1 W Bz(centroid) . . 123.7(2) yes
C2 W Bz(centroid) . . 128.7(2) yes
O1 C1 W . . 177.2(7) ?
O2 C2 W . . 179.5(5) ?
C4 C3 C3 . 4_565 120.2(3) ?
C4 C3 W . . 73.2(3) ?
C3 C3 W 4_565 . 72.5(2) ?
C3 C4 C5 . . 119.4(5) ?
C3 C4 W . . 72.2(3) ?
C5 C4 W . . 72.8(3) ?
C5 C5 C4 4_565 . 120.4(3) ?
C5 C5 W 4_565 . 73.11(13) ?
C4 C5 W . . 72.1(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W C2 . 1.948(5) yes
W C2 4_565 1.948(5) ?
W C1 . 1.956(7) yes
W C3 4_565 2.353(5) ?
W C3 . 2.353(5) yes
W C4 4_565 2.366(5) ?
W C4 . 2.366(5) yes
W C5 . 2.375(5) yes
W C5 4_565 2.375(5) ?
W Bz(centroid) . 1.898(5) no
O1 C1 . 1.146(9) yes
O2 C2 . 1.165(7) yes
C3 C4 . 1.405(9) yes
C3 C3 4_565 1.414(14) yes
C4 C5 . 1.429(8) yes
C5 C5 4_565 1.380(11) yes