Exploration of CH⋯π interactions involving the π-system of pseudohalide coligands in metal complexes of a Schiff-base ligand
Chakraborty, Prateeti; Purkait, Suranjana; Mondal, Sandip; Bauzá, Antonio; Frontera, Antonio; Massera, Chiara; Das, Debasis; CrystEngComm 17 (2015) 4680–; doi:10.1039/C5CE00795J

data_7220681
_publ_section_title
;
 Exploration of CH&#x22EF;\p interactions involving the \p-system of
 pseudohalide coligands in metal complexes of a Schiff-base ligand
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4680
_journal_paper_doi               10.1039/C5CE00795J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         '(C16 H19 N9 Zn), 0.5(H2O)'
_chemical_formula_sum            'C16 H20 N9 O0.5 Zn'
_chemical_formula_weight         411.78
_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
_audit_update_record
;
2015-01-12 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                97.837(2)
_cell_angle_beta                 91.624(2)
_cell_angle_gamma                96.775(2)
_cell_formula_units_Z            4
_cell_length_a                   9.1391(5)
_cell_length_b                   9.3535(6)
_cell_length_c                   22.7690(10)
_cell_measurement_reflns_used    2603
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      0.90
_cell_volume                     1912.76(18)
_computing_data_collection       SMART
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_refinement
'SHELXL97, G. M. Sheldrick, Acta Cryst. A, 2008,A64,112-122.'
_computing_structure_solution    'SIR97 (Giacovazzo et al., 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'BRUKER AXS SMART 1000'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25127
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         0.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         8961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.5208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                7036
_reflns_number_total             8961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00795j2.cif
_cod_data_source_block           dd583
_cod_depositor_comments
'Adding full bibliography for 7220680--7220682.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C16 H20 N9 O0.50 Zn'
_cod_database_code               7220681