Crystal structure of a supramolecular cation salt (adamantylammonium+)2(benzo[18]crown-6)2[Pd(dmit)2]2-(acetone)2
Kazuya Kubo; Yin-Nan Yan; Shin-ichiro Noro; Tomoyuki Akutagawa; Takayoshi Nakamura; Inorganica Chimica Acta 404 (2013) 206–209; doi:

data_1517772
_publ_section_title
;
 Crystal structure of a supramolecular cation salt
 (adamantylammonium+)2(benzo[18]crown-6)2[Pd(dmit)2]2-(acetone)2
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              206
_journal_page_last               209
_journal_volume                  404
_journal_year                    2013
_chemical_formula_sum            'C64 H96 N2 O14 Pd S10'
_chemical_formula_weight         1544.43
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.5229(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.7209(6)
_cell_length_b                   11.2713(3)
_cell_length_c                   28.7172(7)
_cell_measurement_temperature    173(2)
_cell_volume                     7306.7(3)
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            69513
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.9424
_exptl_absorpt_correction_T_min  0.7952
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.288
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         16698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0678P)^2^+4.8754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                11970
_reflns_number_total             16698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-404-206-209.cif
_cod_data_source_block           ydkr
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1517772