Poly[4,4'-iminodipyridinium [di-μ~4~-isophthalato-κ^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''-di-μ~3~-isophthalato-κ^3^<i>O</i>:<i>O</i>':<i>O</i>'';κ^4^<i>O</i>:<i>O</i>':<i>O</i>'',<i>O</i>'''-trizinc(II)] dihydrate]
Braverman, Maxwell A.; LaDuca, Robert L.; Acta Crystallographica Section E 64 (2008) m1601–; doi:10.1107/S1600536808038373

data_2220371
_publ_section_title
;Poly[4,4'-iminodipyridinium
 [di-\m~4~-isophthalato-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''-di-\m~3~-isophthalato-\k^3^<i>O</i>:<i>O</i>':<i>O</i>'';\k^4^<i>O</i>:<i>O</i>':<i>O</i>'',<i>O</i>'''-trizinc(II)]
 dihydrate]
;
_journal_coeditor_code           TK2328
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1601
_journal_paper_doi               10.1107/S1600536808038373
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C10 H11 N3) [Zn3 (C8 H4 O4)4], 2H2 O'
_chemical_formula_moiety         'C10 H11 N3 2+, C32 H16 O16 Zn3 2-, 2(H2 O)'
_chemical_formula_sum            'C42 H31 N3 O18 Zn3'
_chemical_formula_weight         1061.81
_chemical_name_systematic
;
Poly[4,4'-iminodipyridinium
[di-\m~4~-isophthalato-\k^4^O:O':O'':O''-di-\m~3~-isophthalato-
\k^3^O:O':O'';\k^4^O:O':O'',O'''-trizinc(II)] dihydrate]
;
_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                78.801(2)
_cell_angle_beta                 86.868(2)
_cell_angle_gamma                87.773(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5780(13)
_cell_length_b                   10.2149(14)
_cell_length_c                   21.246(3)
_cell_measurement_reflns_used    24469
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.0
_cell_volume                     2035.2(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus  (Bruker, 2006)'
_computing_molecular_graphics
;
<i>CrystalMaker</i> (Palmer, 2007)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker SMART 1K'
_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  0.024
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24469
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.840
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         9553
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+2.909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.077
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                8108
_reflns_number_total             9553
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2328.cif
_cod_data_source_block           I
_cod_database_code               2220371
_cod_database_fobs_code          2220371