Electrophilic Addition vs Electron Transfer for the Interaction of Ag+with Molybdenum(II) Hydrides. 1. Reaction with CpMoH(PMe3)3and the Mechanism of Decomposition of [CpMoH(PMe3)3]+
Fettinger, James C.; Kraatz, Heinz-Bernard; Poli, Rinaldo; Quadrelli, Elsje Alessandra; Torralba, Raymund C.; Organometallics 17 (1998) 5767–; doi:10.1021/om9805786

data_4078406
_publ_section_title
;
 Electrophilic Addition vs Electron Transfer for the Interaction of
 Ag+with Molybdenum(II) Hydrides. 1. Reaction with CpMoH(PMe3)3and the
 Mechanism of Decomposition of [CpMoH(PMe3)3]+
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5767
_journal_paper_doi               10.1021/om9805786
_journal_volume                  17
_journal_year                    1998
_chemical_formula_sum            'C18 H39 B2 F8 Mo N2 P3'
_chemical_formula_weight         645.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
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_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_measurement_temperature    153(2)
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_cell_measurement_theta_min      10.00
_cell_volume                     2838.8(6)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction
'XCAD4 (Harms, 1993), SHELXTL (Sheldrick, 1994)''
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1994)'
_computing_publication_material  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       '\w 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  0.0997
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_diffrn_reflns_limit_h_min       -28
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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.8282
_exptl_absorpt_correction_T_min  0.7430
_exptl_absorpt_correction_type   'empirical (SHELXTL; Sheldrick, 1994)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       Needle
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_exptl_crystal_size_mid          0.100
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_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0809
_refine_ls_wR_factor_obs         0.0692
_reflns_number_observed          1889
_reflns_number_total             2624
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om9805786.cif
_cod_data_source_block           UM375
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+0.0000P] 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^)+(0.0277P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4078406