#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/95/2009578.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_2009578
loop_
_publ_author_name
'Alyea, Elmer C.'
'Ferguson, George'
'Jain, Vimal K.'
_publ_section_title
;
 Tricarbonyl(η⁶-trimethylphenylsilane)molybdenum
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              491
_journal_page_last               493
_journal_paper_doi               10.1107/S0108270194000831
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C12 H14 Mo O3 Si '
_chemical_formula_structural     C^6^H^5^Si(CH^3^)^3^Mo(CO)^3^
_chemical_formula_sum            'C12 H14 Mo O3 Si'
_chemical_formula_weight         330.26
_chemical_name_common
tricarbonyl(η⁶-phenyltrimethylsilane)molybdenum
_chemical_name_systematic
;
tricarbonyl(η⁶-phenyltrimethylsilane)molybdenum
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                86.036(16)
_cell_angle_beta                 79.892(18)
_cell_angle_gamma                75.458(18)
_cell_formula_units_Z            2
_cell_length_a                   6.5051(11)
_cell_length_b                   6.8828(18)
_cell_length_c                   16.681(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      20.50
_cell_volume                     711.5(3)
_computing_cell_refinement       'Enraf-Nonius CAD-4 software'
_computing_data_collection       'Enraf-Nonius CAD-4 software'
_computing_data_reduction
'NRCVAX DATRD2 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES and WP6.0'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX Patterson map'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4    '
_diffrn_measurement_method       'θ/2θ scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71067
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3094
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.98
_exptl_absorpt_correction_T_max  0.6916
_exptl_absorpt_correction_T_min  0.5884
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       needle
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.63
_refine_diff_density_min         -1.38
_refine_ls_goodness_of_fit_obs   1.92
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2729
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.0012F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.076
_refine_ls_wR_factor_obs         0.075
_reflns_number_observed          2729
_reflns_number_total             3094
_reflns_observed_criterion       Inet>3.0\s(Inet)
_cod_data_source_file            ab1152.cif
_cod_data_source_block           9354vim
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0012F^2^]' 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^(F)+0.0012F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C12 H14 Mo O3 Si '
_cod_database_code               2009578
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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
_atom_site_aniso_type_symbol
Mo 0.0413(2) 0.0326(3) 0.0542(3) -0.0051(3) -0.0183(3) -0.0115(3) Mo
Si 0.0634(8) 0.0567(9) 0.0562(8) -0.0234(13) -0.0240(13) -0.0238(13) Si
O1 0.097(4) 0.088(4) 0.111(4) -0.053(6) 0.041(6) 0.033(6) O
O2 0.062(3) 0.054(3) 0.191(6) 0.024(4) -0.039(6) -0.022(6) O
O3 0.143(5) 0.077(3) 0.101(4) -0.098(7) -0.131(7) 0.010(5) O
C1 0.053(3) 0.051(3) 0.071(3) -0.015(4) -0.010(5) -0.011(5) C
C2 0.055(3) 0.034(3) 0.100(4) -0.013(4) -0.027(5) -0.011(5) C
C3 0.076(3) 0.046(3) 0.069(3) -0.033(5) -0.049(6) 0.010(5) C
C11 0.044(2) 0.039(2) 0.059(3) -0.012(3) -0.022(4) -0.024(4) C
C12 0.044(2) 0.050(3) 0.075(3) -0.027(4) -0.015(4) -0.017(5) C
C13 0.067(3) 0.059(3) 0.072(3) -0.050(5) 0.027(5) -0.029(5) C
C14 0.096(4) 0.046(3) 0.063(3) -0.033(6) -0.025(6) 0.003(5) C
C15 0.077(3) 0.029(2) 0.074(3) 0.002(4) -0.056(5) -0.008(4) C
C16 0.049(2) 0.034(2) 0.071(3) 0.010(4) -0.025(4) -0.025(4) C
C17 0.108(5) 0.063(4) 0.076(4) -0.017(7) -0.064(8) -0.002(6) C
C18 0.139(7) 0.068(5) 0.106(6) -0.023(9) -0.112(11) -0.042(8) C
C19 0.086(5) 0.154(9) 0.080(5) -0.043(11) 0.029(8) -0.028(10) C
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_type_symbol
Mo 0.25429(5) 0.45886(5) 0.16568(2) 0.0435(3) Uani ? . Mo
Si 0.2732(3) 0.6973(2) 0.36376(9) 0.0585(8) Uani ? . Si
O1 -0.0303(10) 0.2590(9) 0.2983(4) 0.104(4) Uani ? . O
O2 0.6127(8) 0.0638(7) 0.1683(4) 0.107(4) Uani ? . O
O3 0.0545(11) 0.2677(8) 0.0448(3) 0.098(4) Uani ? . O
C1 0.0738(9) 0.3329(8) 0.2489(4) 0.060(3) Uani ? . C
C2 0.4750(9) 0.2057(8) 0.1681(4) 0.064(3) Uani ? . C
C3 0.1288(10) 0.3394(8) 0.0892(4) 0.062(3) Uani ? . C
C11 0.2892(7) 0.7103(7) 0.2499(3) 0.047(2) Uani ? . C
C12 0.4871(8) 0.6417(8) 0.1987(4) 0.056(3) Uani ? . C
C13 0.5047(10) 0.6525(9) 0.1126(4) 0.067(3) Uani ? . C
C14 0.3231(12) 0.7271(9) 0.0769(4) 0.069(4) Uani ? . C
C15 0.1202(10) 0.8013(7) 0.1263(4) 0.060(3) Uani ? . C
C16 0.1037(8) 0.7926(7) 0.2103(3) 0.053(3) Uani ? . C
C17 0.4317(13) 0.4468(10) 0.3937(4) 0.083(4) Uani ? . C
C18 0.3862(17) 0.9008(12) 0.3909(6) 0.101(6) Uani ? . C
C19 -0.0099(14) 0.7413(18) 0.4123(5) 0.111(6) Uani ? . C
H12 0.613 0.587 0.222 0.0660 Uiso ? . H
H13 0.641 0.609 0.079 0.0761 Uiso ? . H
H14 0.334 0.729 0.019 0.0782 Uiso ? . H
H15 -0.004 0.857 0.102 0.0698 Uiso ? . H
H16 -0.033 0.842 0.243 0.0613 Uiso ? . H
H17a 0.425 0.439 0.451 0.0924 Uiso ? . H
H17b 0.374 0.345 0.377 0.0924 Uiso ? . H
H17c 0.577 0.429 0.368 0.0924 Uiso ? . H
H18a 0.381 0.899 0.448 0.1141 Uiso ? . H
H18b 0.531 0.881 0.365 0.1141 Uiso ? . H
H18c 0.304 1.027 0.374 0.1141 Uiso ? . H
H19a -0.018 0.735 0.470 0.1168 Uiso ? . H
H19b -0.087 0.870 0.396 0.1168 Uiso ? . H
H19c -0.071 0.642 0.396 0.1168 Uiso ? . H
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.002 0.002 'International Tables Vol. IV Table 2.2B'
H 0.000 0.000 'International Tables Vol. IV Table 2.2B'
Mo -1.825 0.688 'International Tables Vol. IV Table 2.2B'
O 0.008 0.006 'International Tables Vol. IV Table 2.2B'
Si 0.072 0.071 'International Tables Vol. IV Table 2.2B'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 -2 -5
0 -2 -6
2 2 -1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C1 Mo C2 86.2(2) yes
C1 Mo C3 84.3(3) yes
C2 Mo C3 88.6(3) yes
C11 Si C17 108.7(3) yes
C11 Si C18 107.1(3) yes
C11 Si C19 109.3(3) yes
C17 Si C18 111.2(4) yes
C17 Si C19 111.3(5) yes
C18 Si C19 109.1(5) yes
Mo C1 O1 179.2(6) yes
Mo C2 O2 176.1(5) yes
Mo C3 O3 179.3(5) yes
Si C11 C12 120.5(4) yes
Si C11 C16 122.9(4) yes
C12 C11 C16 116.6(5) yes
C11 C12 C13 121.8(5) yes
C12 C13 C14 120.0(5) yes
C13 C14 C15 120.1(5) yes
C14 C15 C16 119.8(5) yes
C11 C16 C15 121.7(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo C1 ? ? 1.957(6) yes
Mo C2 ? ? 1.963(5) yes
Mo C3 ? ? 1.954(6) yes
Si C11 ? ? 1.881(5) yes
Si C17 ? ? 1.859(7) yes
Si C18 ? ? 1.851(8) yes
Si C19 ? ? 1.835(8) yes
O1 C1 ? ? 1.147(8) yes
O2 C2 ? ? 1.148(7) yes
O3 C3 ? ? 1.150(7) yes
C11 C12 ? ? 1.405(7) yes
C11 C16 ? ? 1.448(7) yes
C12 C13 ? ? 1.419(9) yes
C13 C14 ? ? 1.383(10) yes
C14 C15 ? ? 1.421(9) yes
C15 C16 ? ? 1.386(8) yes
