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_7032219
_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            'C91 H66 N24 Pd6'
_chemical_formula_weight         2122.07
_chemical_name_common            yusy1
_chemical_name_systematic
; 
 ? 
;
_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                93.21(3)
_cell_angle_beta                 98.64(3)
_cell_angle_gamma                108.50(3)
_cell_formula_units_Z            2
_cell_length_a                   12.419(3)
_cell_length_b                   16.935(3)
_cell_length_c                   28.984(6)
_cell_measurement_temperature    393(2)
_cell_volume                     5680(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      393(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23204
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_T_max  0.6372
_exptl_absorpt_correction_T_min  0.4374
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         23204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+0.1300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                14481
_reflns_number_total             23204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01745e2.cif
_cod_data_source_block           jxf12
_cod_depositor_comments
'Adding full bibliography for 7032219--7032223.cif.'
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'CC90 H66 N24 Pd6'
_cod_database_code               7032219