Naphthyl-Based PCP Platinum Complexes. Nucleophilic Activation of Coordinated CO and Synthesis of a Pt(II) Formyl Complex
Schwartsburd, Leonid; Poverenov, Elena; Shimon, Linda J. W.; Milstein, David; Organometallics 26 (2007) 2931–; doi:10.1021/om0700720

data_4073100
_publ_section_title
;
 Naphthyl-Based PCP Platinum Complexes. Nucleophilic Activation of
 Coordinated CO and Synthesis of a Pt(II) Formyl Complex
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2931
_journal_paper_doi               10.1021/om0700720
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C28 H45 Cl P2 Pt'
_chemical_formula_weight         674.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.195(3)
_cell_length_b                   10.440(2)
_cell_length_c                   17.580(4)
_cell_measurement_reflns_used    6220
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     2806.8(11)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package (Bruker Nonius)'
_computing_data_reduction        HKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6438
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    5.223
_exptl_absorpt_correction_T_max  0.9027
_exptl_absorpt_correction_T_min  0.4215
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.841
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         6438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                4776
_reflns_number_total             6438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0700720-file001.cif
_cod_data_source_block           m563a
_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        2806.9(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4073100