<i>catena</i>-Poly[[[tetraaquazinc(II)]-μ-[(2<i>E</i>)-<i>N,N</i>'-bis(pyridin-4-ylmethyl)but-2-enediamide]] dinitrate]
Gareth O. Lloyd; Acta Crystallographica Section E 61 (2005) m1204–m1206; doi:10.1107/S1600536805015291

data_2206013
_publ_section_title
;<i>catena</i>-Poly[[[tetraaquazinc(II)]-\m-[(2<i>E</i>)-<i>N,N</i>'-bis(pyridin-4-ylmethyl)but-2-enediamide]]
 dinitrate]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1204
_journal_page_last               m1206
_journal_paper_doi               10.1107/S1600536805015291
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C16 H16 N4 O2) (H2 O)4] (N O3)2'
_chemical_formula_moiety         'C16 H24 N4 O6 Zn 2+, 2N O3 -'
_chemical_formula_sum            'C16 H24 N6 O12 Zn'
_chemical_formula_weight         557.80
_chemical_name_common
;
catena-Poly[[[tetraaquazinc(II)]-\m-[(2E)-N,N'-bis(pyridin-4-ylmethyl)but-2-
enediamide]] dinitrate]
;
_chemical_name_systematic
;
catena-Poly[[[tetraaquazinc(II)]-\m-[(2E)-N,N'-bis(pyridin-4-ylmethyl)but-2-
enediamide]] dinitrate]
;
_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                 94.781(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.506(3)
_cell_length_b                   9.294(4)
_cell_length_c                   18.822(8)
_cell_measurement_reflns_used    4749
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.032
_cell_measurement_theta_min      2.445
_cell_volume                     1134.1(9)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
X-SEED (Barbour, 2001; Atwood & Barbour, 2003)
;
_computing_publication_material
;
X-SEED
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12176
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.9131
_exptl_absorpt_correction_T_min  0.8100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.3941P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                2273
_reflns_number_total             2656
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6427.cif
_cod_data_source_block           I
_cod_original_cell_volume        1134.2(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C16 H24 N6 O12 Zn1'
_cod_database_code               2206013
_cod_database_fobs_code          2206013