Generation of (η2-benzyne)bis(triphenylphosphine)platinum(>0>): orthometallation of the Pt(PPh3)2 complexes of benzyne (C6H4 ) and cyclohexyne (C6H8)
Bennett, Martin A.; Dirnberger, Thomas; Hockless, David C. R.; Wenger, Eric; Willis, Anthony C.; Journal of the Chemical Society, Dalton Transactions  (1998) 271–; doi:10.1039/a707089f

data_7028065
_publ_contact_author
;
Prof. M. A. Bennett
Research School of Chemistry
Australian National University
Canberra  ACT  0200
Australia
;
_publ_section_title
;
 Generation of (\h2-benzyne)bis(triphenylphosphine)platinum(&gt;0&gt;):
 orthometallation of the Pt(PPh3)2 complexes of benzyne (C6H4&#x200A;) and
 cyclohexyne (C6H8)
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              271
_journal_paper_doi               10.1039/a707089f
_journal_year                    1998
_chemical_formula_sum            'C55 H46 P2 Pt'
_chemical_formula_weight         964.01
_chemical_name_systematic
;
(2,2'-biphenyl)platinum(II)bis(triphenylphosphine)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             1997-10-02
_audit_creation_method           'by teXsan v1.7'
_audit_update_record
;
?
;
_cell_angle_alpha                74.05(2)
_cell_angle_beta                 79.12(2)
_cell_angle_gamma                65.70(2)
_cell_formula_units_Z            2
_cell_length_a                   12.910(4)
_cell_length_b                   13.077(3)
_cell_length_c                   14.724(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.4
_cell_measurement_theta_min      10.1
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_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
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_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      296.2
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_diffrn_measurement_method       \w-2\q
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_min         2.01
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;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            yellow
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_exptl_crystal_size_max          0.32
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_exptl_crystal_size_min          0.16
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
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_reflns_number_observed          6137
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_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            f707089asup1.cif
_cod_data_source_block           EXW25
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00000|Fo|^2^]' 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) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2170(1)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C55 H46 P2 Pt '
_cod_database_code               7028065