Hexacarbonyl-1κ^3^<i>C</i>,2κ^3^<i>C</i>-bis{1,2(η^5^)-1-[2-(trimethylsiloxy)ethyl]cyclopentadienyl}dimolybdenum(<i>Mo</i>—<i>Mo</i>)
Katharine J. Covert; Jonathan L. Male; David R. Tyler; Timothy J. R. Weakley; Acta Crystallographica Section C 54 (1998) 943–945; doi:10.1107/S0108270198000742

data_2007433
_publ_section_title
Hexacarbonyl-1\k^3^<i>C</i>,2\k^3^<i>C</i>-bis{1,2(\h^5^)-1-[2-(trimethylsiloxy)ethyl]cyclopentadienyl}dimolybdenum(<i>Mo</i>---<i>Mo</i>)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              943
_journal_page_last               945
_journal_paper_doi               10.1107/S0108270198000742
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Mo2 (C10 H17 O1 Si1)2 (C1 O1)6]'
_chemical_formula_moiety         'C26 H34 Mo2 O8 Si2'
_chemical_formula_structural     'Mo2 (C O)6 (C10 H17 OSi)2'
_chemical_formula_sum            'C26 H34 Mo2 O8 Si2'
_chemical_formula_weight         722.60
_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                78.11(2)
_cell_angle_beta                 74.40(3)
_cell_angle_gamma                85.12(3)
_cell_formula_units_Z            1
_cell_length_a                   7.863(3)
_cell_length_b                   8.171(2)
_cell_length_c                   13.415(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12
_cell_volume                     811.9(4)
_computing_cell_refinement       'CAD4/PC Software'
_computing_data_collection       'CAD4/PC Software (Enraf-Nonius, 1993)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3080
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        11.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             366.00
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.48
_refine_ls_hydrogen_treatment
'H atoms treated by a mixture of independent and constrained refinement'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2410
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .031
_refine_ls_shift/esd_max         0.036
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(I) + (0.02I)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .033
_reflns_number_observed          2410
_reflns_number_total             2849
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            fr1100.cif
_cod_data_source_block           fr1100
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 19 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4Fo^2^/[\s^2^(I) +
(0.02I)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(I) + (0.02I)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        812.0(9)
_cod_database_code               2007433