An Approach to Novel Complexes with a Tungsten−Phosphorus Triple Bond†
Scheer, Manfred; Kramkowski, Peter; Schuster, Kay; Organometallics 18 (1999) 2874–; doi:10.1021/om990019e

data_4077757
_publ_section_title
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 An Approach to Novel Complexes with a Tungsten&#x2212;Phosphorus Triple
 Bond&#x2020;
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_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              2874
_journal_paper_doi               10.1021/om990019e
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C47 H58 Cr2 O9 P2'
_chemical_formula_weight         932.87
_chemical_name_systematic
; 
 ? 
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_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                105.931(5)
_cell_angle_beta                 98.744(5)
_cell_angle_gamma                91.686(7)
_cell_formula_units_Z            2
_cell_length_a                   10.6961(8)
_cell_length_b                   12.5573(8)
_cell_length_c                   19.3285(10)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     2460.4(3)
_computing_cell_refinement       'STOE DIF4'
_computing_data_collection       'STOE DIF4'
_computing_data_reduction        'STOE REDU4'
_computing_molecular_graphics    SIEMENS-XP
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(1)
_diffrn_measurement_device       'Stoe Stadi-4'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_min         1.69
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.557
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_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            green
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.41
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_refine_diff_density_max         .403
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_refine_diff_density_rms         .056
_refine_ls_extinction_method     none
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0564P)^2^+0.8292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1198
_refine_ls_wR_factor_obs         0.1036
_reflns_number_observed          7343
_reflns_number_total             10701
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om990019e.cif
_cod_data_source_block           tcr1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0564P)^2^+0.8292P] 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^)+( 0.0564P)^2^+0.8292P] 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      P-1
_cod_database_code               4077757