Stoichiometric and Catalytic Arene Activations by Platinum Complexes Containing Bidentate Monoanionic Nitrogen-Based Ligands
Karshtedt, Dmitry; McBee, Jennifer L.; Bell, Alexis T.; Tilley, T. Don; Organometallics 25 (2006) 1801–; doi:10.1021/om0600902

data_4075176
_publ_section_title
;
 Stoichiometric and Catalytic Arene Activations by Platinum Complexes
 Containing Bidentate Monoanionic Nitrogen-Based Ligands
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1801
_journal_paper_doi               10.1021/om0600902
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C17 H15 F N2 Pt'
_chemical_formula_sum            'C17 H15 F N2 Pt'
_chemical_formula_weight         461.40
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.111(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.386(2)
_cell_length_b                   13.784(3)
_cell_length_c                   10.202(2)
_cell_measurement_reflns_used    5487
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      2.71
_cell_volume                     1437.8(5)
_computing_cell_refinement       'Saint v7.06, Bruker 2004'
_computing_data_collection       'Apex2-v1.0.27, Bruker 2004'
_computing_data_reduction        'Saint v7.06, Bruker 2004'
_computing_molecular_graphics    'ShelXTL-XP, Bruker 2004'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Platinum 200'
_diffrn_measurement_method       \w/2\q-scans
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77500
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10808
_diffrn_reflns_theta_full        29.08
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.101
_exptl_absorpt_correction_T_max  0.7939
_exptl_absorpt_correction_T_min  0.6432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs, 2004'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.933
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+2.9192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                2571
_reflns_number_total             2957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0600902si20060127_023055.cif
_cod_data_source_block           n2fpt
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1438.0(5)
_cod_original_sg_symbol_H-M      'P 2(1)/C'
_cod_database_code               4075176