A combined kinetico-mechanistic and computational study on the competitive formation of seven- versus five-membered platinacycles; the relevance of spectator halide ligands.
Aullón, Gabriel; Crespo, Margarita; Font-Bardia, Mercè; Jover, Jesús; Martínez, Manuel; Pike, Jack; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17968–17979; doi:10.1039/c5dt02657a

data_7036385
_publ_section_title
;
 A combined kinetico-mechanistic and computational study on the
 competitive formation of seven- versus five-membered platinacycles; the
 relevance of spectator halide ligands.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17968
_journal_page_last               17979
_journal_paper_doi               10.1039/c5dt02657a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C18 H20 Br F N2 Pt'
_chemical_formula_sum            'C18 H20 Br F N2 Pt'
_chemical_formula_weight         558.36
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-25 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
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_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 2008)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 Venture'
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_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_max         28.353
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8740
_refine_ls_number_restraints     1
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_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+24.2538P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                7250
_reflns_number_total             8740
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           mo_IAJSB73_0m
_cod_depositor_comments
'Adding full bibliography for 7036385--7036387.cif.'
_cod_database_code               7036385