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_4077755
_publ_section_title
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 An Approach to Novel Complexes with a Tungsten&#x2212;Phosphorus Triple
 Bond&#x2020;
;
_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            'C17 H27 O8 P W2'
_chemical_formula_weight         758.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.201(2)
_cell_length_b                   10.034(2)
_cell_length_c                   20.883(4)
_cell_measurement_reflns_used    1257
_cell_measurement_temperature    200(2)
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_cell_measurement_theta_min      1.96
_cell_volume                     2547.4(8)
_computing_cell_refinement       'STOE IPDS software'
_computing_data_collection       'STOE IPDS software'
_computing_data_reduction        'STOE IPDS software'
_computing_molecular_graphics    'SIEMENS XP'
_computing_publication_material  SHELXL-93
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_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'STOE IPDS'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -5
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9022
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    9.120
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_description       Route
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0988
_refine_ls_wR_factor_obs         0.0853
_reflns_number_observed          2528
_reflns_number_total             4107
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om990019e.cif
_cod_data_source_block           pwob
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0254P)^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^)+(0.0254P)^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        2547.4(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4077755