Bis(2,4,6-triamino-1,3,5-triazin-1-ium) tris(pyridine-2,6-dicarboxylato)zirconate(IV) tetrahydrate
Daneshvar, Shirin; Aghabozorg, Hossein; Manteghi, Faranak; Acta Crystallographica Section E 64 (2008) m1308–m1309; doi:10.1107/S1600536808029887

data_2219674
_publ_section_title
;
 Bis(2,4,6-triamino-1,3,5-triazin-1-ium)
 tris(pyridine-2,6-dicarboxylato)zirconate(IV) tetrahydrate
;
_journal_coeditor_code           OM2259
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1308
_journal_page_last               m1309
_journal_paper_doi               10.1107/S1600536808029887
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C3 H7 N6)2 [Zr (C7 H3 N O4)3], 4H2 O'
_chemical_formula_moiety         'C21 H9 N3 O12 Zr, 2(C3 H7 N6), 4(H2 O)'
_chemical_formula_sum            'C27 H31 N15 O16 Zr'
_chemical_formula_weight         912.89
_chemical_name_systematic
;
Bis(2,4,6-triamino-1,3,5-triazin-1-ium)
tris(pyridine-2,6-dicarboxylato)zirconate(IV) 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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.926(19)
_cell_angle_beta                 106.050(12)
_cell_angle_gamma                107.839(11)
_cell_formula_units_Z            2
_cell_length_a                   9.3749(16)
_cell_length_b                   12.308(3)
_cell_length_c                   16.934(4)
_cell_measurement_reflns_used    658
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     1733.8(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17993
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.9401
_exptl_absorpt_correction_T_min  0.8510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.771
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         8355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+1.7P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                6766
_reflns_number_total             8355
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2259.cif
_cod_data_source_block           I
_cod_database_code               2219674
_cod_database_fobs_code          2219674