Orthogonal non-covalent binding forces in solid state supramolecular herringbone-shaped “interlocked dimers”. Pseudopolymorphism in [(ppy)Pd(μ-pz)]2 (ppy = 2-(2-pyridyl)phenyl, pz = pyrazol-1-yl) complex
Pérez, José; Espinosa, Arturo; Galiana, J. Miguel; Pérez, Eduardo; Serrano, J. Luis; Aranda, Miguel A. G.; Insausti, Maite; Dalton Transactions  (2009) 9625–9636; doi:10.1039/b910502f

data_7002725
_publ_section_title
;
 Orthogonal non-covalent binding forces in solid state supramolecular
 herringbone-shaped &#x201C;interlocked dimers&#x201D;.
 Pseudopolymorphism in [(ppy)Pd(\m-pz)]2 (ppy = 2-(2-pyridyl)phenyl, pz
 = pyrazol-1-yl) complex
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              9625
_journal_page_last               9636
_journal_paper_doi               10.1039/b910502f
_journal_year                    2009
_chemical_compound_source
;
;
_chemical_formula_sum            'C28.5 H22.5 Cl1.5 N6 Pd2'
_chemical_formula_weight         715
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.188(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.849(1)
_cell_length_b                   11.644(1)
_cell_length_c                   23.217(1)
_cell_measurement_radiation      MoK\a
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      15.00
_cell_measurement_wavelength     0.71073
_cell_volume                     5224.4(6)
_computing_structure_refinement  ' SHELXL'
_computing_structure_solution    ' SHELXS'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.940
_diffrn_radiation_detector       'CCD plate'
_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  0.0441
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            59364
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_description       prism
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.867
_refine_diff_density_min         -2.055
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         12165
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+9.7457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0885
_reflns_d_resolution_high        0.751
_reflns_d_resolution_low         11.302
_reflns_limit_h_max              26
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              -30
_reflns_number_gt                10134
_reflns_number_total             12165
_reflns_threshold_expression     ' F >3.0 \s(F) '
_cod_data_source_file            b910502f.txt
_cod_data_source_block           complex3
_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.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
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        5224.5(6)
_cod_database_code               7002725