Tricarbonyl(η^6^-trimethylphenylsilane)molybdenum
Alyea, Elmer C.; Ferguson, George; Jain, Vimal K.; Acta Crystallographica Section C 50 (1994) 491–493; doi:10.1107/S0108270194000831

data_2009578
_publ_section_title
;
 Tricarbonyl(\h^6^-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(\h^6^-phenyltrimethylsilane)molybdenum
_chemical_name_systematic
;
tricarbonyl(\h^6^-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       '\q/2\q 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/[\s^2^(F)+0.0012F^2^]'
_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