Tris(piperazinediium) bis[tris(pyridine-2,6-dicarboxylato)-κ^6^<i>O</i>,<i>N</i>,<i>O</i>';κ^2^<i>O</i>,<i>N</i>-indate(III)] dodecahydrate
Aghabozorg, Hossein; Ghadermazi, Mohammad; Sheshmani, Shabnam; Nakhjavan, Bahar; Acta Crystallographica Section E 62 (2006) m2371–m2373; doi:10.1107/S160053680603371X

data_2210294
_publ_section_title
;Tris(piperazinediium)
 bis[tris(pyridine-2,6-dicarboxylato)-\k^6^<i>O</i>,<i>N</i>,<i>O</i>';\k^2^<i>O</i>,<i>N</i>-indate(III)]
 dodecahydrate
;
_journal_coeditor_code           HK2109
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2371
_journal_page_last               m2373
_journal_paper_doi               10.1107/S160053680603371X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C4 H12 N2)3 [In (C7 H3 N1 O4)3]2, 12H2 O'
_chemical_formula_moiety         '3C4 H12 N2 2+, 2C21 H9 In N3 O12 3-, 12H2 O'
_chemical_formula_sum            'C54 H78 In2 N12 O36'
_chemical_formula_weight         1700.92
_chemical_name_systematic
;
Tris(piperazinediium)
bis[tris(pyridine-2,6-dicarboxylato)-\k^6^O,N,O';\k^2^O,N-indiate(III)]
dodecahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 94.687(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5327(6)
_cell_length_b                   18.1833(10)
_cell_length_c                   17.5903(10)
_cell_measurement_reflns_used    8588
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.2
_cell_volume                     3357.6(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33553
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.246
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.04P)^2^+3.2P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                6914
_reflns_number_total             8030
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2109.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210294
_cod_database_fobs_code          2210294