Tetraaquabis[<i>N</i>,<i>N</i>'-bis(pyridin-3-ylmethylidene)benzene-1,4-diamine]zinc dinitrate 1.49-hydrate
Kong, Li; Yu, Haihui; Zhang, Jibo; Cui, Weiyi; Acta Crystallographica Section E 67 (2011) m1752–; doi:10.1107/S1600536811046915

data_2232776
_publ_section_title
;
 Tetraaquabis[<i>N</i>,<i>N</i>'-bis(pyridin-3-ylmethylidene)benzene-1,4-diamine]zinc
 dinitrate 1.49-hydrate
;
_journal_coeditor_code           HY2483
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1752
_journal_paper_doi               10.1107/S1600536811046915
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Zn (C18 H14 N4)2 (H2 O)4] (N O3)2, 1.49H2 O'
_chemical_formula_moiety         'C36 H36 N8 O4 Zn 2+, 2(N O3 -), 1.49(H2 O)'
_chemical_formula_sum            'C36 H38.98 N10 O11.49 Zn'
_chemical_formula_weight         860.95
_chemical_name_systematic
;
Tetraaquabis[<i>N</i>,<i>N</i>'-bis(pyridin-3-ylmethylidene)benzene-1,4-
diamine]zinc dinitrate 1.49-hydrate
;
_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                81.47(3)
_cell_angle_beta                 71.55(3)
_cell_angle_gamma                78.78(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5664(17)
_cell_length_b                   9.928(2)
_cell_length_c                   12.496(3)
_cell_measurement_reflns_used    3864
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.98
_cell_volume                     984.5(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9721
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.8847
_exptl_absorpt_correction_T_min  0.7307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             447
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0912P)^2^+0.1378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                3908
_reflns_number_total             4462
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2483.cif
_cod_data_source_block           I
_cod_original_cell_volume        984.6(4)
_cod_database_code               2232776
_cod_database_fobs_code          2232776