Proton induced P-H and Mo-H bond activation at the phosphide bridged dimolybdenum complexes [Mo2Cp2(mu-H)(mu-PHR)(CO)4](R = Cy, 2,4,6-C6H2R'3; R'= H, Me, tBu).
Alvarez, Celedonio M.; Alvarez, M. Angeles; García-Vivó, Daniel; García, M Esther; Ruiz, Miguel A.; Saáez, David; Falvello, Larry R.; Soler, Tatiana; Herson, Patrick; Dalton transactions (Cambridge, England : 2003)  (2004) 4168–4179; doi:10.1039/b412875c

data_7014262
_publ_section_title
;
 Proton induced P-H and Mo-H bond activation at the phosphide bridged
 dimolybdenum complexes [Mo2Cp2(mu-H)(mu-PHR)(CO)4](R = Cy,
 2,4,6-C6H2R'3; R'= H, Me, tBu).
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4168
_journal_page_last               4179
_journal_paper_doi               10.1039/b412875c
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C21.5 H23 B Cl O5 F4 Mo2 P'
_chemical_formula_sum            'C21.5 H23 B Cl F4 Mo2 O5 P'
_chemical_formula_weight         706.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             03-13-03
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 101.031(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.6073(19)
_cell_length_b                   9.5398(7)
_cell_length_c                   27.706(3)
_cell_measurement_reflns_used    70
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     5346.1(9)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_structure_solution
;
SHELXS 86 (Sheldrick, 1986)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type
;
Enraf Nonius Kappa CCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23625
_diffrn_reflns_theta_full        20.701
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         2.014
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
DIFABS (Walker & Stuart, 1983)
;
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             2792.000
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.94
_refine_diff_density_min         -0.97
_refine_ls_extinction_coef       107.784
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.8787
_refine_ls_number_parameters     576
_refine_ls_number_reflns         6107
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.000496
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994)
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

0.484 0.463 0.205
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1639
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0809
_reflns_limit_h_max              25
_reflns_limit_h_min              -26
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              35
_reflns_limit_l_min              0
_reflns_number_gt                6107
_reflns_number_total             10840
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b412875c.txt
_cod_data_source_block           7c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C21.5 H23 B Cl O5 F4 Mo2 P '
_cod_database_code               7014262