<i>trans</i>-Diaquabis{1,3-bis[5-(2-pyridyl)-2<i>H</i>-tetrazol-2-yl]propane}zinc(II) bis(perchlorate)
Gallardo, Hugo; Molin, Fernando; Bortoluzzi, Adailton J.; Neves, Ademir; Acta Crystallographica Section E 64 (2008) m541–m542; doi:10.1107/S1600536808006703

data_2217856
_publ_section_title
;<i>trans</i>-Diaquabis{1,3-bis[5-(2-pyridyl)-2<i>H</i>-tetrazol-2-yl]propane}zinc(II)
 bis(perchlorate)
;
_journal_coeditor_code           BG2168
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m541
_journal_page_last               m542
_journal_paper_doi               10.1107/S1600536808006703
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C15 H14 N10) (H2 O)2] (Cl O4)2'
_chemical_formula_moiety         'C30 H32 N20 O2 Zn 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C30 H32 Cl2 N20 O10 Zn'
_chemical_formula_weight         969.03
_chemical_name_systematic
;
trans-Diaquabis{1,3-bis[5-(2-pyridyl)-2H-tetrazol-2-yl]propane}zinc(II)
bis(perchlorate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.25(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.378(3)
_cell_length_b                   13.354(3)
_cell_length_c                   20.764(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.35
_cell_measurement_theta_min      9.58
_cell_volume                     2019.2(10)
_computing_cell_refinement
;
SET4 in CAD-4 EXPRESS (Enraf--Nonius, 1994)
;
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics
;
PLATON (Spek, 2003) and Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3873
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>,  1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3576
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0463P)^2^+1.2496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                2826
_reflns_number_total             3576
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2168.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217856
_cod_database_fobs_code          2217856