Self-Assembly of a Unique Extended-Tetrahedral 3,3‘,5,5‘-Tetrakis(4-pyridyl)bimesityl Ligand into Discrete Supramolecular Cubes by Face-Directed Metal Coordination
Natarajan, Ramalingam; Savitha, Govardhan; Moorthy, Jarugu Narasimha; Crystal Growth & Design 5 (2005) 69–; doi:10.1021/cg049683a

data_4504951
_publ_section_title
;
 Self-Assembly of a Unique Extended-Tetrahedral
 3,3&#x2018;,5,5&#x2018;-Tetrakis(4-pyridyl)bimesityl Ligand into Discrete
 Supramolecular Cubes by Face-Directed Metal Coordination
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              69
_journal_paper_doi               10.1021/cg049683a
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         'C456 H408 N48 Ni6 O12'
_chemical_formula_sum            'C456 H408 N48 Ni6 O12'
_chemical_formula_weight         7104.44
_chemical_name_common            Ni_cube
_space_group_IT_number           222
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      222
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   32.2839(10)
_cell_length_b                   32.2839(10)
_cell_length_c                   32.2839(10)
_cell_measurement_reflns_used    112
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      +28
_cell_measurement_theta_min      -28
_cell_volume                     33647.9(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1749
_diffrn_reflns_av_sigmaI/netI    0.2684
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            4205
_diffrn_reflns_theta_full        18.84
_diffrn_reflns_theta_max         18.84
_diffrn_reflns_theta_min         0.89
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.701
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             7488
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.000000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.682
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.682
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          12.284
_refine_ls_shift/su_mean         0.086
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                587
_reflns_number_total             2230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049683asi20040920_033321.cif
_cod_data_source_block           twi
_cod_original_sg_symbol_H-M      Pn-3n
_cod_database_code               4504951