<i>catena</i>-Poly[[μ-5,5'-iminoditetrazolato-κ^3^<i>N</i>,<i>N</i>':<i>N</i>''-bis[triaquazinc(II)]] bis[[triaquazinc(II)]-μ-5,5'-iminoditetrazolato-κ^3^<i>N</i>,<i>N</i>':<i>N</i>''] dihydrate]
Liu, Zhao-Qing; Dong, Wen; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2943–m2944; doi:10.1107/S160053680705578X

data_2216480
_publ_section_title
;<i>catena</i>-Poly[[\m-5,5'-iminoditetrazolato-\k^3^<i>N</i>,<i>N</i>':<i>N</i>''-bis[triaquazinc(II)]]
 bis[[triaquazinc(II)]-\m-5,5'-iminoditetrazolato-\k^3^<i>N</i>,<i>N</i>':<i>N</i>'']
 dihydrate]
;
_journal_coeditor_code           HB2619
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2943
_journal_page_last               m2944
_journal_paper_doi               10.1107/S160053680705578X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Zn2 (C2 H N9)2 (H2 O)6] [Zn2 (C2 H N9)2 (H2 O)6] , 2H2 O'
_chemical_formula_moiety
'C4 H14 N18 O6 Zn2 , C4 H14 N18 O6 Zn2 , 2H2 O1'
_chemical_formula_sum            'C8 H32 N36 O14 Zn4'
_chemical_formula_weight         1118.18
_chemical_name_systematic
;
catena-poly[\m-5,5'-iminoditetrazolato-\k^3^N,N':N''-bis[triaquazinc(II)]
bis[[triaquazinc(II)]-\m-5,5'-iminoditetrazolato-\k^3^N,N':N''] dihydrate]
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.12010(10)
_cell_length_b                   23.7418(3)
_cell_length_c                   7.33460(10)
_cell_measurement_reflns_used    9121
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     1762.28(4)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            25915
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.805
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.434
_refine_ls_abs_structure_details 'Flack (1983), with 1710 Friedel pairs'
_refine_ls_abs_structure_Flack   0.026(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4048
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0363P)^2^P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                3844
_reflns_number_total             4048
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2619.cif
_cod_data_source_block           I
_cod_database_code               2216480
_cod_database_fobs_code          2216480