<i>cyclo</i>-Tetrakis{μ-<i>N</i>'-[(8-oxidoquinolin-7-yl)methylidene]isonicotinohydrazidato}tetrazinc tetrahydrate
Wu, Xiang-Wen; Li, Qing-Long; Ma, Jian-Ping; Dong, Yu-Bin; Acta Crystallographica Section E 68 (2012) m727–m728; doi:10.1107/S1600536812018995

data_2235245
_publ_section_title
;
 <i>cyclo</i>-Tetrakis{\m-<i>N</i>'-[(8-oxidoquinolin-7-yl)methylidene]isonicotinohydrazidato}tetrazinc
 tetrahydrate
;
_journal_coeditor_code           SU2415
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m727
_journal_page_last               m728
_journal_paper_doi               10.1107/S1600536812018995
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn4 (C16 H10 N4 O2)4], 4H2 O'
_chemical_formula_moiety         'C64 H40 N16 O8 Zn4, 4(H2 O)'
_chemical_formula_sum            'C64 H48 N16 O12 Zn4'
_chemical_formula_weight         1494.66
_chemical_name_systematic
;
<i>cyclo</i>-Tetrakis{\m-<i>N</i>'-[(8-oxidoquinolin-7-
yl)methylidene]isonicotinohydrazidato}tetrazinc tetrahydrate
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.407(2)
_cell_length_b                   21.407(2)
_cell_length_c                   13.626(3)
_cell_measurement_reflns_used    2897
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.738
_cell_measurement_theta_min      2.600
_cell_volume                     6244.2(16)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16035
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.596
_exptl_absorpt_correction_T_max  0.8965
_exptl_absorpt_correction_T_min  0.8194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0372P)^2^+5.0654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                2324
_reflns_number_total             2900
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2415.cif
_cod_data_source_block           I
_cod_original_cell_volume        6244.1(15)
_cod_original_sg_symbol_Hall     'I 41/a'
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2235245
_cod_database_fobs_code          2235245