Pd−N−H···Cl−Pd Hydrogen Bonds and π−π Interactions between Fluorinated Aromatic Rings intrans-[PdCl2(NH2ArF)2]
Baldovino-Pantaleón, Oscar; Morales-Morales, David; Hernández-Ortega, Simón; Toscano, Rubén A.; Valdés-Martínez, Jesús; Crystal Growth & Design 7 (2007) 117–; doi:10.1021/cg0606388

data_4503984
_publ_section_title
;
 Pd&#x2212;N&#x2212;H&#x00B7;&#x00B7;&#x00B7;Cl&#x2212;Pd Hydrogen Bonds
 and \p&#x2212;\p Interactions between Fluorinated Aromatic Rings
 intrans-[PdCl2(NH2ArF)2]
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              117
_journal_paper_doi               10.1021/cg0606388
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C12 H10 Cl2 F4 N2 Pd'
_chemical_formula_weight         435.52
_chemical_name_systematic
; 
trans-Dichloro-bis(2,5-difluoroaniline-N)-palladium(ii) 
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.225(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.800(1)
_cell_length_b                   6.187(1)
_cell_length_c                   8.582(1)
_cell_measurement_reflns_used    4361
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.41
_cell_measurement_theta_min      2.98
_cell_volume                     726.92(15)
_computing_cell_refinement       'SMART V 5.625'
_computing_data_collection       'SMART V 5.625'
_computing_data_reduction        'SAINT V 6.23C'
_computing_molecular_graphics    'SHELXTL V 6.10 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.10 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL V 6.10 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL V 6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       \w-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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9550
_diffrn_reflns_theta_full        32.49
_diffrn_reflns_theta_max         32.49
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_T_max  0.9088
_exptl_absorpt_correction_T_min  0.6649
_exptl_absorpt_correction_type   analytical:face-indexed
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.058
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0230P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                1954
_reflns_number_total             2611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0606388si20060923_104901.cif
_cod_data_source_block           03MMD205
_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        726.9(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4503984