Guanidinium hexaaquazinc(II) bis[tris(3-carboxypyridine-2-carboxylato)zincate]
Tabatabaee, Masoumeh; Derikvand, Zohreh; Attar Gharamaleki, Jafar; Acta Crystallographica Section E 68 (2012) m1035–; doi:10.1107/S160053681202987X

data_2235825
_publ_section_title
;
 Guanidinium hexaaquazinc(II)
 bis[tris(3-carboxypyridine-2-carboxylato)zincate]
;
_journal_coeditor_code           HB6768
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1035
_journal_paper_doi               10.1107/S160053681202987X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'(C H6 N3)1.30 [Zn (H2 O)6]0.35 [Zn (C7 H4 N O4)3]2'
_chemical_formula_moiety
'1.3(C H6 N3 +), 0.35(O6 H12 Zn 2+), 2(C21 H12 N3 O12 Zn -), '
_chemical_formula_sum            'C43.3 H36 N9.9 O26.1 Zn2.35'
_chemical_formula_weight         1266.24
_chemical_name_systematic
;
Guanidinium hexaaquazinc(II)
bis[tris(3-carboxypyridine-2-carboxylato)zincate]
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   mixed
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   14.5775(16)
_cell_length_b                   14.5775(16)
_cell_length_c                   6.3506(16)
_cell_measurement_reflns_used    524
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     1168.7(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4304
_diffrn_reflns_theta_full        28.96
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.312
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.688
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0393P)^2^+0.4970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                1443
_reflns_number_total             2079
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6768.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C43.30 H36 N9.90 O26.10 Zn2.35'
_cod_database_code               2235825
_cod_database_fobs_code          2235825