Platinum(II) Enyne Cycloisomerization Catalysis: Intermediates and Resting States.
Nelsen, D. Luke; Gagné, Michel R; Organometallics 28 (2009) 950–952; doi:10.1021/om801069s

data_4068752
_publ_section_title
;
 Platinum(II) Enyne Cycloisomerization Catalysis: Intermediates and
 Resting States.
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              950
_journal_page_last               952
_journal_paper_doi               10.1021/om801069s
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C49 H50 O P3 Pt, B F4'
_chemical_formula_sum            'C49 H50 B F4 O P3 Pt'
_chemical_formula_weight         1029.70
_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                 104.350(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4824(8)
_cell_length_b                   23.673(2)
_cell_length_c                   18.8784(16)
_cell_measurement_reflns_used    5280
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.93
_cell_measurement_theta_min      2.18
_cell_volume                     4538.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_sigmaI/netI    0.1262
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25131
_diffrn_reflns_theta_full        24.91
_diffrn_reflns_theta_max         24.91
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    3.249
_exptl_absorpt_correction_T_max  0.7680
_exptl_absorpt_correction_T_min  0.4423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.075
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_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7267
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1923
_refine_ls_R_factor_gt           0.1271
_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^)+(0.0727P)^2^+154.2546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2707
_refine_ls_wR_factor_ref         0.2884
_reflns_number_gt                4036
_reflns_number_total             7680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om801069s_si_001.cif
_cod_data_source_block           c08295
_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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4538.5(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4068752