Crystal Packing in Planar Platinum(II) and Palladium(II) Complexes. Hydrogen-Bond-Mediated Supramolecular Assembly of Ten Wedge-Shaped Molecules into a Cyclic Array
Gussenhoven, Emily M.; Jevric, Martyn; Olmstead, Marilyn M.; Fettinger, James C.; Mascal, Mark; Balch, Alan L.; Crystal Growth & Design 9 (2009) 1786–; doi:10.1021/cg800906x

data_4509127
_publ_section_title
;
 Crystal Packing in Planar Platinum(II) and Palladium(II) Complexes.
 Hydrogen-Bond-Mediated Supramolecular Assembly of Ten Wedge-Shaped
 Molecules into a Cyclic Array
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1786
_journal_paper_doi               10.1021/cg800906x
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C10 H18 Cl2 N2 Pd'
_chemical_formula_sum            'C10 H18 Cl2 N2 Pd'
_chemical_formula_weight         343.56
_chemical_name_common            PdCl2(ATQACH2NH2)
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.0480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6237(6)
_cell_length_b                   11.0518(5)
_cell_length_c                   8.7066(4)
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      3.007
_cell_volume                     1196.07(10)
_computing_cell_refinement       'SAINT v. 7.23A'
_computing_data_collection       'Apex 2'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'XP, SHELXTL 5.1(Sheldrick, 1994), ORTEP-3 for Windows(Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       \w
_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    0.0180
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15818
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.967
_exptl_absorpt_correction_T_max  0.7982
_exptl_absorpt_correction_T_min  0.4994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0148
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0135P)^2^+0.7224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0358
_refine_ls_wR_factor_ref         0.0371
_reflns_number_gt                3343
_reflns_number_total             3647
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg800906xsup1.cif
_cod_data_source_block           emg43
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4509127