Intercalated polyfluorinated Pd complexes in α-zirconium phosphate for Sonogashira and Heck reactions
Lu, Norman; Lin, Kwan-Yu; Kung, Chih-Chieh; Jhuo, Jyun-Wei; Zhou, Yingjie; Liu, Jingjing; Sun, Luyi; RSC Advances 4 (2014) 27329–; doi:10.1039/c4ra01830c

data_7216781
_publ_section_title
;
 Intercalated polyfluorinated Pd complexes in \a-zirconium phosphate for
 Sonogashira and Heck reactions
;
_journal_issue                   52
_journal_name_full               'RSC Advances'
_journal_page_first              27329
_journal_paper_doi               10.1039/c4ra01830c
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C18 H16 Cl2 F8 N2 O2 Pd'
_chemical_formula_sum            'C18 H16 Cl2 F8 N2 O2 Pd'
_chemical_formula_weight         621.63
_chemical_melting_point          453.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.291(2)
_cell_angle_beta                 111.2750(10)
_cell_angle_gamma                91.890(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3497(3)
_cell_length_b                   9.9160(4)
_cell_length_c                   12.4927(4)
_cell_measurement_reflns_used    5576
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      26.94
_cell_measurement_theta_min      2.34
_cell_volume                     1075.70(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR92 (A. Altomare,G. Cascarano,C. Giacovazzo and A. Gualardi, 1993)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13703
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_meas      1.9
_exptl_crystal_density_method    w/v
_exptl_crystal_description       prism
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                3281
_reflns_number_total             3757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra01830c2.cif
_cod_data_source_block           i10773
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '180 degree C' was changed to
'453.15' - it was converted from degrees Celsius(C) to
Kelvins(K).

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216781