Hexaaquazinc(II) bis[tris(3-carboxypyridine-2-carboxylato)zincate(II)]
Gharagozlou, Mehrnaz; Langer, Vratislav; Nemati, Andya; Acta Crystallographica Section E 66 (2010) m1606–m1607; doi:10.1107/S1600536810047252

data_2228504
_publ_section_title
;
 Hexaaquazinc(II) bis[tris(3-carboxypyridine-2-carboxylato)zincate(II)]
;
_journal_coeditor_code           OM2373
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1606
_journal_page_last               m1607
_journal_paper_doi               10.1107/S1600536810047252
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (H2 O)6] [Zn (C7 H4 N O4)3]2'
_chemical_formula_moiety         'H12 O6 Zn 2+, 2(C21 H12 N3 O12 Zn -)'
_chemical_formula_sum            'C42 H36 N6 O30 Zn3'
_chemical_formula_weight         1300.88
_chemical_name_common
Hexaaquazinc(II)bis[tris(5-carboxypyridine-6-carboxylato)zincate(II)]
_chemical_name_systematic
;
Hexaaquazinc(II) bis[tris(3-carboxypyridine-2-carboxylato)zincate(II)]
;
_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   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                120.00
_cell_formula_units_Z            1
_cell_length_a                   14.470(4)
_cell_length_b                   14.470(4)
_cell_length_c                   6.284(2)
_cell_measurement_reflns_used    1491
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      22.54
_cell_measurement_theta_min      2.81
_cell_volume                     1139.5(6)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.1543
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10776
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_T_max  0.5383
_exptl_absorpt_correction_T_min  0.2373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          1.20
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.821
_refine_ls_extinction_coef       0.035(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1356
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0609
_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^)+(0.0993P)^2^+0.9035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1580
_reflns_number_gt                1009
_reflns_number_total             1356
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om2373.cif
_cod_data_source_block           I
_cod_original_cell_volume        1139.4(6)
_cod_database_code               2228504
_cod_database_fobs_code          2228504