Self-assembly of tri-pyrazolate linked cages with di-palladium coordination motifs.
Jiang, Xuan-Feng; Deng, Wei; Jin, Rui; Qin, Lin; Yu, Shu-Yan; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16015–16024; doi:10.1039/c4dt01745e

data_7032220
_publ_section_title
;
 Self-assembly of tri-pyrazolate linked cages with di-palladium
 coordination motifs.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16015
_journal_page_last               16024
_journal_paper_doi               10.1039/c4dt01745e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C204 H206 N50 O18 Pd10'
_chemical_formula_weight         4710.20
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.70(3)
_cell_angle_beta                 68.97(3)
_cell_angle_gamma                84.45(3)
_cell_formula_units_Z            1
_cell_length_a                   18.617(4)
_cell_length_b                   19.665(4)
_cell_length_c                   24.241(5)
_cell_measurement_temperature    298(2)
_cell_volume                     7990(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_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  0.0802
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            96542
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.871
_exptl_crystal_density_diffrn    0.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2384.0
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.537
_refine_diff_density_min         -1.968
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1292
_refine_ls_number_reflns         26002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.270
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.1114
_refine_ls_shift/su_max          0.130
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2960
_refine_ls_wR_factor_ref         0.3281
_reflns_number_gt                19253
_reflns_number_total             26002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01745e2.cif
_cod_data_source_block           jxf1
_cod_depositor_comments
'Adding full bibliography for 7032219--7032223.cif.'
_cod_database_code               7032220