(Tris{2-[(5-hydroxypyridin-2-yl-κ<i>N</i>)methylideneimino-κ<i>N</i>]ethyl}amine)zinc dinitrate
Seredyuk, Maksym; Znovjyak, Kateryna O.; Haukka, Matti; Pavlenko, Vadim A.; Bokach, Nadezhda A.; Acta Crystallographica Section E 67 (2011) m1791–m1792; doi:10.1107/S1600536811048094

data_2233034
_publ_section_title
;
 (Tris{2-[(5-hydroxypyridin-2-yl-\k<i>N</i>)methylideneimino-\k<i>N</i>]ethyl}amine)zinc
 dinitrate
;
_journal_coeditor_code           YK2030
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1791
_journal_page_last               m1792
_journal_paper_doi               10.1107/S1600536811048094
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C24 H27 N7 O3)] (N O3)2'
_chemical_formula_moiety         'C24 H27 N7 O3 Zn 2+, 2(N O3 -)'
_chemical_formula_sum            'C24 H27 N9 O9 Zn'
_chemical_formula_weight         650.92
_chemical_name_systematic
;
(Tris{2-[(5-hydroxypyridin-2-yl-\k<i>N</i>)methylideneimino-
\k<i>N</i>]ethyl}amine)zinc dinitrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.277(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.0587(12)
_cell_length_b                   10.3677(2)
_cell_length_c                   19.1322(8)
_cell_measurement_reflns_used    3966
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      1.49
_cell_volume                     5458.2(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker--Nonius, 2000)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2011)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13185
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.8712
_exptl_absorpt_correction_T_min  0.7637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         4754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0217P)^2^+8.7493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                3823
_reflns_number_total             4754
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yk2030.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233034
_cod_database_fobs_code          2233034