Reactivity of cyclopentadienyl transition metal(ii) complexes with borate ligands: structural characterization of the toluene-activated molybdenum complex [Cp*Mo(CO)2(η(3)-CH2C6H5)].
Ramalakshmi, Rongala; Maheswari, K.; Sharmila, Dudekula; Paul, Anamika; Roisnel, Thierry; Halet, Jean-François; Ghosh, Sundargopal; Dalton transactions (Cambridge, England : 2003) 45 (2016) 16317–16324; doi:10.1039/c6dt02641a

data_7040551
_publ_section_title
;
 Reactivity of cyclopentadienyl transition metal(ii) complexes with borate
 ligands: structural characterization of the toluene-activated molybdenum
 complex [Cp*Mo(CO)2(\h(3)-CH2C6H5)].
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16317
_journal_page_last               16324
_journal_paper_doi               10.1039/c6dt02641a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C19 H19 Mo N O2 S2'
_chemical_formula_weight         453.41
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-02 deposited with the CCDC.
2016-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                77.412(2)
_cell_angle_beta                 88.615(2)
_cell_angle_gamma                66.580(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6144(3)
_cell_length_b                   8.3214(4)
_cell_length_c                   16.6856(7)
_cell_measurement_reflns_used    5247
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.51
_cell_volume                     944.52(7)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
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_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_l_max       21
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_diffrn_reflns_theta_max         27.479
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_diffrn_source                   'Sealed tube'
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_exptl_absorpt_correction_type   multi-scan
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0410
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+0.1266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3774
_reflns_number_total             4307
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7040550--7040553.cif.'
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