Assembly of supermolecular complexes with tripodal ligand titmb and tib: a 2D rhombic grid network assembled from 2-connected tib
Liu, Hong-Ke; Sun, Wei-Yin; Tang, Wen-Xia; Tan, Hai-Yan; Zhang, Hua-Xin; Tong, Ye-Xiang; Yu, Xiao-Lan; Kang, Bei-Sheng; Journal of the Chemical Society, Dalton Transactions  (2002) 3886–; doi:10.1039/b201446g

data_7011553
_publ_section_title
;
 Assembly of supermolecular complexes with tripodal ligand titmb and
 tib: a 2D rhombic grid network assembled from 2-connected tib
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3886
_journal_paper_doi               10.1039/b201446g
_journal_year                    2002
_chemical_formula_sum            'C18 H22 N6 O2'
_chemical_formula_weight         354.42
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 102.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.590(4)
_cell_length_b                   16.384(3)
_cell_length_c                   11.721(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3489.3(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.731
_diffrn_measured_fraction_theta_max 0.731
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12786
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.800699
_exptl_absorpt_correction_T_min  1.000000
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.125
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.0021(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   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                3724
_reflns_number_total             7487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201446g.txt
_cod_data_source_block           ll2
_cod_database_code               7011553