Dialkyl(butadiene)cyclopentadienylmolybdenum(III) Complexes. Synthesis, Characterization, and Reactivity
Le Grognec, Erwan; Poli, Rinaldo; Richard, Philippe; Organometallics 19 (2000) 3842–; doi:10.1021/om000329t

data_4077522
_publ_section_title
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 Dialkyl(butadiene)cyclopentadienylmolybdenum(III) Complexes. Synthesis,
 Characterization, and Reactivity
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_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              3842
_journal_paper_doi               10.1021/om000329t
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C15 H15 F6 Mo O4'
_chemical_formula_weight         469.21
_chemical_name_systematic
;
 ?
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_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.5660(10)
_cell_length_b                   14.7170(10)
_cell_length_c                   16.7000(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.09
_cell_measurement_theta_min      10.50
_cell_volume                     3579.9(4)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'CAD4 EXPRESS'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_molecular_graphics    ORTEP3
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997) '
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       omega-scans
_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  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3964
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        7
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  99.2
_exptl_absorpt_correction_T_min  96.1
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_obs          0.0416
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+3.8184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1296
_refine_ls_wR_factor_obs         0.1132
_reflns_number_observed          2727
_reflns_number_total             3633
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om000329t.cif
_cod_data_source_block           poli14ap
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+3.8184P] 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^)+(0.0739P)^2^+3.8184P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4077522