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_7011575
_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            'C45 H48 Cl8 P4 Pd2'
_chemical_formula_weight         1209.11
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.40(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.450(2)
_cell_length_b                   23.723(5)
_cell_length_c                   17.271(2)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    218(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.4
_cell_volume                     4982.0(15)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      218(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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7059
_diffrn_reflns_theta_max         22.75
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       prism
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.00076(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         6434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.204
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_obs          0.0313
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+11.7192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0791
_refine_ls_wR_factor_obs         0.0663
_reflns_number_observed          5704
_reflns_number_total             6703
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b201709a.txt
_cod_data_source_block           kor
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'PSI-scan' changed to 'psi-scan'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+11.7192P] 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^)+(0.0238P)^2^+11.7192P] 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        4982.0(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7011575