A rhomboid-shaped organic host molecule with small binding space. Unsymmetrical and symmetrical inclusion of halonium ions.
Suzaki, Yuji; Saito, Takashi; Ide, Tomohito; Osakada, Kohtaro; Dalton transactions (Cambridge, England : 2003) 43 (2014) 6643–6649; doi:10.1039/c3dt53629g

data_7029577
_publ_section_title
;
 A rhomboid-shaped organic host molecule with small binding space.
 Unsymmetrical and symmetrical inclusion of halonium ions.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6643
_journal_page_last               6649
_journal_paper_doi               10.1039/c3dt53629g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C34 H14 F6 N2 O4 Pd'
_chemical_formula_sum            'C34 H14 F6 N2 O4 Pd'
_chemical_formula_weight         734.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                73.922(7)
_cell_angle_beta                 89.198(6)
_cell_angle_gamma                78.763(6)
_cell_formula_units_Z            1
_cell_length_a                   7.376(3)
_cell_length_b                   9.605(5)
_cell_length_c                   10.808(5)
_cell_measurement_reflns_used    2203
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.1383
_cell_measurement_theta_min      2.2481
_cell_volume                     721.0(6)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker APEXII'
_computing_molecular_graphics    'Bruker XShell'
_computing_publication_material  'Bruker XShell'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT (George Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3438
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.015
_diffrn_reflns_theta_min         1.963
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.215
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2493
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2363
_reflns_number_total             2493
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt53629g2.cif
_cod_data_source_block           Pd(OCOCF3)2(cpeb)
_cod_database_code               7029577
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.957
_shelxl_version_number           2013-4