Cationic linear triphos, L [PhP(CH2CH2PPh2)2], alkyne complexes of molybdenum(II) and tungsten(II); crystal structures of [WI(CO)(L-P,P′,P ″)(η2-MeC2Me)]2[W6O19], [WI(CO)(L-P,P ′,P ″)(η2-MeC2Me)][BPh4] and [MoBr2(O){Ph2P(CH2)2PPh(CH2)2POPh2-P,P ′,O}]
Baker, Paul K.; Drew, Michael G. B.; Meehan, Margaret M.; Journal of the Chemical Society, Dalton Transactions  (1999) 765–; doi:10.1039/a808398c

data_7027160
_publ_section_title
;
 Cationic linear triphos, L [PhP(CH2CH2PPh2)2], alkyne complexes of
 molybdenum(II) and tungsten(II); crystal structures of
 [WI(CO)(L-P,P&#x2032;,P&#x200A;&#x2033;)(\h2-MeC2Me)]2[W6O19],
 [WI(CO)(L-P,P&#x200A;&#x2032;,P&#x200A;&#x2033;)(\h2-MeC2Me)][BPh4] and
 [MoBr2(O){Ph2P(CH2)2PPh(CH2)2POPh2-P,P&#x200A;&#x2032;,O}]
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              765
_journal_paper_doi               10.1039/a808398c
_journal_year                    1999
_chemical_formula_sum            'C34 H29 Br2 Mo N0 P3'
_chemical_formula_weight         818.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.02(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.630(19)
_cell_length_b                   14.308(14)
_cell_length_c                   18.708(19)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    293(2)
_cell_volume                     3355(7)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0813
_diffrn_reflns_av_sigmaI/netI    0.1397
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8359
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    2.945
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_type   'DIFABS(Walker and Stuart, 1983)'
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.476
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.2146
_refine_ls_R_factor_gt           0.1046
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2419
_refine_ls_wR_factor_ref         0.3046
_reflns_number_gt                2069
_reflns_number_total             5302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            808398csup1.cif
_cod_data_source_block           19
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2000P)^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^)+(0.2000P)^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_cell_volume        3355.4
_cod_database_code               7027160