η2-Allenyl- and η2-Alkynylphosphonium Complexes of Platinum
Colebatch, Annie L.; Cade, Ian A.; Hill, Anthony F.; Bhadbhade, Mohan M.; Organometallics 32 (2013) 4766–; doi:10.1021/om400406s

data_4081255
_publ_section_related_literature
; 
? 
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_publ_section_title
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 \h2-Allenyl- and \h2-Alkynylphosphonium Complexes of Platinum
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_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4766
_journal_paper_doi               10.1021/om400406s
_journal_volume                  32
_journal_year                    2013
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_moiety         'C21 H18 F6 P2'
_chemical_formula_sum            'C21 H18 F6 P2'
_chemical_formula_weight         446.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-10-14
_audit_creation_method           CRYSTALS_ver_12.87
_cell_angle_alpha                90
_cell_angle_beta                 109.5520(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.5539(3)
_cell_length_b                   12.5279(3)
_cell_length_c                   22.6531(5)
_cell_measurement_reflns_used    46255
_cell_measurement_temperature    200
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     4159.60(16)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
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_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
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_diffrn_reflns_number            7314
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_exptl_absorpt_process_details
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Gaussian integration (Coppens, 1970)
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.270
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_refine_diff_density_max         1.01
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_refine_ls_extinction_coef       360(40)
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_refine_ls_hydrogen_treatment    none
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_refine_ls_R_factor_all          0.1530
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_refine_ls_shift/su_max          0.0003053
_refine_ls_shift/su_mean         0.0296929
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./2F 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2538
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_reflns_limit_l_min              0
_reflns_number_gt                5646
_reflns_number_total             7314
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.67
_oxford_diffrn_Wilson_scale      23.29
_oxford_refine_ls_r_factor_ref   0.1530
_oxford_refine_ls_scale          0.2345(4)
_oxford_reflns_number_all        7289
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title '10140901 ALC295'
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_cod_data_source_block           Compound_1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1 21/a 1 '
_cod_database_code               4081255