Construction of a Square-Planar Molecular Box: Self-Assembly of Palladium(II) Complexes of 3,6,9,16,19,22-Hexaazatricyclo[22.2.2.211,14]triacon -11,13,24,26(1),27,29-hexaene through Hydrogen-Bonding Interactions
Weijiang He; Fang Liu; Chunying Duan; Zijian Guo; Shaozhen Zhou; Yongjiang Liu; Longgen Zhu; Inorganic Chemistry 40 (2001) 7065–7071; doi:10.1021/ic010101d

data_4320750
_publ_section_title
;
 Construction of a Square-Planar Molecular Box: Self-Assembly of
 Palladium(II) Complexes of
 3,6,9,16,19,22-Hexaazatricyclo[22.2.2.211,14]triacon
 -11,13,24,26(1),27,29-hexaene through Hydrogen-Bonding Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7065
_journal_page_last               7071
_journal_paper_doi               10.1021/ic010101d
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C24 H38 I4 N6 Pd2'
_chemical_formula_weight         1131.00
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.629(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.881(3)
_cell_length_b                   8.9716(12)
_cell_length_c                   23.055(5)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.02
_cell_measurement_theta_min      5.15
_cell_volume                     3480.3(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            3899
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        7.98
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.604
_exptl_absorpt_correction_T_max  0.2121
_exptl_absorpt_correction_T_min  0.1671
_exptl_absorpt_correction_type   'empirical psi-scan'
_exptl_crystal_colour            'orange                 '
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_description       'prism                 '
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.289
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3052
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.485
_refine_ls_restrained_S_obs      1.490
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_obs          0.0543
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+81.4611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1481
_refine_ls_wR_factor_obs         0.1159
_reflns_number_observed          2325
_reflns_number_total             3075
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010101d_2.cif
_cod_data_source_block           9913
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'Mixed' changed to
'mixed' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+81.4611P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+81.4611P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4320750