Photochemical Reactions of Transition Metal Organyl Complexes with Olefins. 15. Tricarbonyl(η^4^-1,3-butadiene)-μ-hydrido-(μ-η^1:5^-indene-1,1-diyl)(η^5^-indenyl)-dimolybdenum(<i>Mo</i>—<i>Mo</i>)
Kreiter, C. G.; Meuser, R.; Frank, W.; Müller-Becker, S.; Acta Crystallographica Section C 52 (1996) 2701–2703; doi:10.1107/S0108270196008165

data_2005629
_publ_section_title
;Photochemical Reactions of Transition Metal Organyl Complexes with Olefins.
 15.
 Tricarbonyl(\h^4^-1,3-butadiene)-\m-hydrido-(\m-\h^1:5^-indene-1,1-diyl)(\h^5^-indenyl)-dimolybdenum(<i>Mo</i>---<i>Mo</i>)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2701
_journal_page_last               2703
_journal_paper_doi               10.1107/S0108270196008165
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Mo2 (H)(C9 H6)(C9 H7)(C4 H6)(C O)3]'
_chemical_formula_sum            'C25 H20 Mo2 O3'
_chemical_formula_weight         560.29
_chemical_name_systematic
;
(\h^4^-1,3-butadiene)tricarbonyl-\m-hydrido(\m-\h^1:5^-indene-1,1-diyl)-
(\h^5^indenyl)dimolybdenum
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                80.29(2)
_cell_angle_beta                 87.94(2)
_cell_angle_gamma                75.43(2)
_cell_formula_units_Z            2
_cell_length_a                   9.558(2)
_cell_length_b                   10.454(2)
_cell_length_c                   11.009(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      28.0
_cell_volume                     1049.4(4)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms, 1993)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 4-circle'
_diffrn_measurement_method       '\w/\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3698
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   \y-scans
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_description       needle
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.431
_refine_ls_extinction_coef       0.0147(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.875
_refine_ls_goodness_of_fit_obs   1.927
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.857
_refine_ls_restrained_S_obs      1.927
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_obs          0.0221
_refine_ls_shift/esd_max         -0.013
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0056P)^2^+0.4262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0501
_refine_ls_wR_factor_obs         0.0495
_reflns_number_observed          3331
_reflns_number_total             3641
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1134.cif
_cod_data_source_block           shelxl609
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0056P)^2^+0.4262P] 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^)+(0.0056P)^2^+0.4262P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005629