Cyclopentadienylmolybdenum(II) and -(III) Complexes Containing Diene and Allyl Ligands. 1. Isomeric Preferences and Isomerization Rates in a Pair of Redox-Related Organometallic Complexes
Li-Sheng Wang; James C. Fettinger; Rinaldo Poli; Journal of the American Chemical Society 119 (1997) 4453–4464; doi:10.1021/ja964078k

data_4116973
_publ_section_title
;
 Cyclopentadienylmolybdenum(II) and -(III) Complexes Containing Diene and
 Allyl Ligands. 1. Isomeric Preferences and Isomerization Rates in a Pair
 of Redox-Related Organometallic Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4453
_journal_page_last               4464
_journal_paper_doi               10.1021/ja964078k
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'C18 H22 Br1.78 Cl0.22 Mo2'
_chemical_formula_weight         580.10
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.698(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6518(15)
_cell_length_b                   7.5072(6)
_cell_length_c                   11.9581(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(2)
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_cell_measurement_theta_min      17.6
_cell_volume                     894.51(18)
_computing_cell_refinement       'Enraf-Nonius EXPRESS'
_computing_data_collection       'Enraf-Nonius EXPRESS'
_computing_data_reduction        'Harms XCAD4, Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'omega:2theta 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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0124
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    5.396
_exptl_absorpt_correction_T_max  0.1985
_exptl_absorpt_correction_T_min  0.0824
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.154
_exptl_crystal_description       Block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500?
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.970
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_refine_ls_extinction_coef       0.0100(13)
_refine_ls_extinction_expression Fc^*^=3DkFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.216
_refine_ls_goodness_of_fit_obs   1.224
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.213
_refine_ls_restrained_S_obs      1.222
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_obs          0.0373
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[\s^2^(Fo^2^)+(0.0643P)^2^+1.6696P] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0994
_refine_ls_wR_factor_obs         0.0988
_reflns_number_observed          1533
_reflns_number_total             1571
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja964078k_1.cif
_cod_data_source_block           compound_2/3
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=3D1/[\s^2^(Fo^2^)+(0.0643P)^2^+1.6696P] where P=3D(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=3D1/[\s^2^(Fo^2^)+(0.0643P)^2^+1.6696P] where
P=3D(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        894.5(2)
_cod_database_code               4116973