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_4509128
_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         '6(C10 H18 Cl2 N2 Pt), 4(0.5(C2 H3 N))'
_chemical_formula_sum            'C64 H114 Cl12 N14 Pt6'
_chemical_formula_weight         2675.63
_chemical_name_common            6[PtCl2(ATQA-CH2NH2)].4(0.5(CH3CN))
_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                 92.293(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.205(5)
_cell_length_b                   31.572(12)
_cell_length_c                   22.652(9)
_cell_measurement_reflns_used    8157
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     9436(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'Apex2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_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 SMART 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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            107028
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    9.242
_exptl_absorpt_correction_T_max  0.311
_exptl_absorpt_correction_T_min  0.146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            parallelepiped
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'pale yellow'
_exptl_crystal_F_000             5072
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         7.343
_refine_diff_density_min         -6.384
_refine_diff_density_rms         0.514
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.316
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         21629
_refine_ls_number_restraints     509
_refine_ls_restrained_S_all      1.316
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.1375
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+1668.6216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3306
_refine_ls_wR_factor_ref         0.3391
_reflns_number_gt                17804
_reflns_number_total             21629
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg800906xsup2.cif
_cod_data_source_block           jf1553f
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4509128