P(CH2CH2PPh2)3 Bridged Group 10 dimetal centres
Wachtler, Helmuth; Schuh, Walter; Ongania, Karl-Hans; Kopacka, Holger; Wurst, Klaus; Peringer, Paul; Journal of the Chemical Society, Dalton Transactions  (2002) 2532–; doi:10.1039/b201709a

data_7011576
_publ_section_title
;
 P(CH2CH2PPh2)3 Bridged Group 10 dimetal centres
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2532
_journal_paper_doi               10.1039/b201709a
_journal_year                    2002
_chemical_formula_sum            'C65 H77 Cl4 O5 P5 Pt2'
_chemical_formula_weight         1625.10
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 111.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.933(8)
_cell_length_b                   32.568(7)
_cell_length_c                   15.599(13)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.0
_cell_volume                     6570(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Bruker P4'
_diffrn_measurement_method       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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8100
_diffrn_reflns_theta_max         20.99
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.585
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       prism
_exptl_crystal_F_000             3224
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.983
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.121
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         6032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.917
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_obs          0.0518
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+107.5350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2365
_refine_ls_wR_factor_obs         0.1182
_reflns_number_observed          4898
_reflns_number_total             6703
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b201709a.txt
_cod_data_source_block           kon
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+107.5350P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+107.5350P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6570.3(68)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7011576