Synthesis, structure, and reactivity of fluorous phosphorus/carbon/phosphorus pincer ligands and metal complexes.
Tuba, Róbert; Tesevic, Verona; Dinh, Long V.; Hampel, Frank; Gladysz, J. A.; Dalton transactions (Cambridge, England : 2003)  (2005) 2275–2283; doi:10.1039/b502309b

data_7008392
_publ_section_title
;
 Synthesis, structure, and reactivity of fluorous
 phosphorus/carbon/phosphorus pincer ligands and metal complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2275
_journal_page_last               2283
_journal_paper_doi               10.1039/b502309b
_journal_year                    2005
_chemical_formula_sum            'C50 H23 F71 O2 P2 Pd'
_chemical_formula_weight         2173.02
_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                 115.522(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2920(9)
_cell_length_b                   19.3960(11)
_cell_length_c                   20.5830(11)
_cell_measurement_reflns_used    12378
_cell_measurement_temperature    173(2)
_cell_volume                     6950.4(7)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL NT'
_computing_publication_material  'SHELXTL NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23414
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.8986
_exptl_absorpt_correction_T_min  0.8755
_exptl_absorpt_correction_type   'empirical (Scalepack)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4216
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.764
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         12099
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.1124
_refine_ls_shift/su_max          1.318
_refine_ls_shift/su_mean         0.051
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1800P)^2^+39.9702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2973
_refine_ls_wR_factor_ref         0.3413
_reflns_number_gt                6854
_reflns_number_total             12099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b502309b.txt
_cod_data_source_block           vt02
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6950.3(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7008392