Synthesis, characterisation, and molecular and electronic structure of CpMoCl2(R1CCR2) (R1, R2 = Ph, Et, Me): a new class of half-sandwich 17-electron molybdenum(III) organometallics
Le Grognec, Erwan; Poli, Rinaldo; Richard, Philippe; Journal of the Chemical Society, Dalton Transactions  (2000) 1499–; doi:10.1039/b000948m

data_7009432
_publ_section_title
;
 Synthesis, characterisation, and molecular and electronic structure of
 CpMoCl2(R1C&#xE007;CR2) (R1, R2&#x2005;=&#x2005;Ph, Et, Me): a new
 class of half-sandwich 17-electron molybdenum(III) organometallics
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1499
_journal_paper_doi               10.1039/b000948m
_journal_year                    2000
_chemical_formula_sum            'C17 H26 Cl2 Mo'
_chemical_formula_weight         397.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                89.929(3)
_cell_angle_beta                 79.954(3)
_cell_angle_gamma                86.459(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4272(4)
_cell_length_b                   8.5344(3)
_cell_length_c                   13.7739(6)
_cell_measurement_reflns_used    9031
_cell_measurement_temperature    110
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     858.01(7)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    ORTEP3
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997) '
_diffrn_ambient_temperature      110(2)
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       KappaCCD
_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  0.04
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10243
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.098
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          -0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.2687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0716
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                3546
_reflns_number_total             3924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000948m.txt
_cod_data_source_block           p22
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.2687P] 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^)+(0.0000P)^2^+1.2687P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        858.0(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009432