Tetraaquabis[5-(3-pyridyl)tetrazolido-κ<i>N</i>^5^]zinc(II) tetrahydrate
Mu, Yi-Qiang; Zhao, Jun; Li, Cai; Acta Crystallographica Section E 66 (2010) m1667–; doi:10.1107/S1600536810048464

data_2228462
_publ_section_title
;
 Tetraaquabis[5-(3-pyridyl)tetrazolido-\k<i>N</i>^5^]zinc(II)
 tetrahydrate
;
_journal_coeditor_code           LH5162
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1667
_journal_paper_doi               10.1107/S1600536810048464
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C6 H4 N5)2 (H2 O)4], 4H2 O'
_chemical_formula_moiety         'C12 H16 N10 O4 Zn, 4(H2 O)'
_chemical_formula_sum            'C12 H24 N10 O8 Zn'
_chemical_formula_weight         501.78
_chemical_name_systematic
;
Tetraaquabis[5-(3-pyridyl)tetrazolido-\k<i>N</i>^5^]zinc(II)
tetrahydrate
;
_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                85.942(2)
_cell_angle_beta                 65.075(2)
_cell_angle_gamma                72.369(2)
_cell_formula_units_Z            1
_cell_length_a                   8.0930(13)
_cell_length_b                   8.5836(14)
_cell_length_c                   8.7082(14)
_cell_measurement_reflns_used    2640
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.5
_cell_volume                     521.69(15)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2640
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0380P)^2^+0.3832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                1788
_reflns_number_total             1814
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5162.cif
_cod_data_source_block           I
_cod_database_code               2228462
_cod_database_fobs_code          2228462