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_4504950
_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 Cu6 N48 O12 24(C O) 24(O0.17) 152(O) '
_chemical_formula_sum            'C480 H408 Cu6 N48 O192.08'
_chemical_formula_weight         10301.84
_chemical_name_common            Cu_cube
_space_group_IT_number           222
_symmetry_cell_setting           cubic
_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                   32.0660(3)
_cell_length_b                   32.0660(3)
_cell_length_c                   32.0660(3)
_cell_measurement_reflns_used    96
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      -28
_cell_volume                     32971.2(5)
_computing_cell_refinement       SAINTPLUS
_computing_data_collection       'Bruker-Nonius, SMART CCD'
_computing_data_reduction        XPREP
_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, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0841
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            5499
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         0.90
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'greenish blue'
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             10666
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         4.175
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.00023(14)
_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   1.394
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2902
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.394
_refine_ls_R_factor_all          0.1844
_refine_ls_R_factor_gt           0.1472
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_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          0.3940
_refine_ls_wR_factor_ref         0.4173
_reflns_number_gt                1497
_reflns_number_total             2902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049683asi20040920_033304.cif
_cod_data_source_block           15janam
_cod_original_sg_symbol_H-M      'P n -3 n'
_cod_original_formula_sum
'C456 H408 Cu6 N48 O12 24(C O) 24(O0.17) 152(O) '
_cod_database_code               4504950