Crystallographic and Theoretical Evidence of Acetonitrile−π Interactions with the Electron-Deficient 1,3,5-Triazine Ring
Mooibroek, Tiddo J.; Teat, Simon J.; Massera, Chiara; Gamez, Patrick; Reedijk, Jan; Crystal Growth & Design 6 (2006) 1569–; doi:10.1021/cg060144a

data_4508737
_publ_section_title
;
 Crystallographic and Theoretical Evidence of Acetonitrile&#x2212;\p
 Interactions with the Electron-Deficient 1,3,5-Triazine Ring
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1569
_journal_paper_doi               10.1021/cg060144a
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C62 H65 Cl8 N22 O5.5 Zn4'
_chemical_formula_weight         1751.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.769(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.0353(11)
_cell_length_b                   9.0755(5)
_cell_length_c                   21.8692(12)
_cell_measurement_reflns_used    6985
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      2.94
_cell_volume                     3948.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6894
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34726
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.52
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1782
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.180
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         11582
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+9.1080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2064
_reflns_number_gt                9546
_reflns_number_total             11582
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg060144asup1.cif
_cod_data_source_block           tj99
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C62 H65 Cl8 N22 O5.50 Zn4'
_cod_database_code               4508737