Crystallographic Evidence of Nitrate−π Interactions Involving the Electron-Deficient 1,3,5-Triazine Ring
Maheswari, Palanisamy Uma; Modec, Barbara; Pevec, Andrej; Kozlevčar, Bojan; Massera, Chiara; Gamez, Patrick; Reedijk, Jan; Inorganic Chemistry 45 (2006) 6637–6645; doi:10.1021/ic060101j

data_4332186
_publ_section_title
;
 Crystallographic Evidence of Nitrate&#x2212;\p Interactions Involving the
 Electron-Deficient 1,3,5-Triazine Ring
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6637
_journal_page_last               6645
_journal_paper_doi               10.1021/ic060101j
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C39 H36 N14 O6 Zn'
_chemical_formula_weight         862.19
_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                104.3830(10)
_cell_angle_beta                 103.9750(10)
_cell_angle_gamma                93.7700(10)
_cell_formula_units_Z            2
_cell_length_a                   11.63070(10)
_cell_length_b                   13.2620(2)
_cell_length_c                   13.9744(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2007.93(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius Kappa CCD diffractometer'
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17059
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         5.35
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
HKL SCALEPACK (Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.924
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0605
_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^)+(0.1202P)^2^+1.1414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.1950
_reflns_number_gt                7408
_reflns_number_total             9063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060101jsup1.cif
_cod_data_source_block           k881
_cod_database_code               4332186