Bis[μ-5-(2-pyridyl)tetrazolato]-κ^3^<i>N</i>^1^,<i>N</i>^5^:<i>N</i>^2^;κ^3^<i>N</i>^2^:<i>N</i>^1^,<i>N</i>^5^-bis[triaquazinc(II)] bis(trifluoroacetate) monohydrate
Zhang, Li; Acta Crystallographica Section E 65 (2009) m871–m872; doi:10.1107/S1600536809025112

data_2222949
_publ_section_title
;Bis[\m-5-(2-pyridyl)tetrazolato]-\k^3^<i>N</i>^1^,<i>N</i>^5^:<i>N</i>^2^;\k^3^<i>N</i>^2^:<i>N</i>^1^,<i>N</i>^5^-bis[triaquazinc(II)]
 bis(trifluoroacetate) monohydrate
;
_journal_coeditor_code           ZL2226
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m871
_journal_page_last               m872
_journal_paper_doi               10.1107/S1600536809025112
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn2 (C6 H4 N5)2 (H2 O)6] (C2 F3 O2)2, H2 O'
_chemical_formula_moiety         'C12 H20 N10 O6 Zn2 2+, 2(C2 F3 O2 -), H2 O '
_chemical_formula_sum            'C16 H22 F6 N10 O11 Zn2'
_chemical_formula_weight         775.18
_chemical_name_systematic
;
Bis[\m-5-(2-pyridyl)tetrazolato]-\k^3^N^1^,N^5^:N^2^;\k^3^N^2^:N^1^,N^5^-
bis[triaquazinc(II)] bis(trifluoroacetate) monohydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   9.1750(18)
_cell_length_b                   14.722(3)
_cell_length_c                   20.657(4)
_cell_measurement_reflns_used    2470
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.28
_cell_volume                     2790.2(10)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_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_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury2'
_diffrn_measurement_method       'CCD profile fitting'
_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  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27226
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    1.832
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.488
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3197
_refine_ls_number_restraints     251
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0331P)^2^+2.0898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                2470
_reflns_number_total             3197
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2226.cif
_cod_data_source_block           I
_cod_original_cell_volume        2790.3(10)
_cod_database_code               2222949
_cod_database_fobs_code          2222949