A self-assembled Pd2L4 cage that selectively encapsulates nitrate
Li-Peng Zhou; Qing-Fu Sun; Chem.Commun. 51 (2015) 16767–; doi:10.1039/C5cc07306E

data_7118085
_publ_section_title
;
 A self-assembled Pd2L4 cage that selectively encapsulates nitrate
;
_journal_name_full               Chem.Commun.
_journal_page_first              16767
_journal_paper_doi               10.1039/C5cc07306E
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C128 H104 N17 O7 Pd2'
_chemical_formula_weight         2205.08
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-08-30 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.7980(14)
_cell_length_b                   32.546(4)
_cell_length_c                   13.7267(16)
_cell_measurement_temperature    293(2)
_cell_volume                     6064.3(12)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.969
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_laue_measured_fraction_full 0.993
_diffrn_reflns_laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12514
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.628
_diffrn_reflns_theta_min         3.528
_exptl_absorpt_coefficient_mu    2.871
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             2278
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.931
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.191
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.55(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         9026
_refine_ls_number_restraints     2331
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.1170
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2797
_refine_ls_wR_factor_ref         0.3275
_reflns_Friedel_coverage         0.965
_reflns_friedel_fraction_full    0.994
_reflns_friedel_fraction_max     0.971
_reflns_number_gt                6584
_reflns_number_total             9026
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc07306e2.cif
_cod_data_source_block           c2
_cod_database_code               7118085
_shelx_estimated_absorpt_t_min   0.762
_shelx_estimated_absorpt_t_max   0.894
_shelxl_version_number           2013-4
_shelx_res_checksum              92172
_shelx_hkl_checksum              26182