Bis(μ-pyridine-2,3-dicarboxylato)bis[aqua(3-carboxypyridine-2-carboxylato)indium(III)] tetrahydrate
Eshtiagh-Hosseini, H.; Mirzaei, M.; Mousavinezhad, A.; Necas, M.; Mague, J. T.; Acta Crystallographica Section E 68 (2012) m71–m72; doi:10.1107/S1600536811053566

data_2233296
_publ_section_title
;
 Bis(\m-pyridine-2,3-dicarboxylato)bis[aqua(3-carboxypyridine-2-carboxylato)indium(III)]
 tetrahydrate
;
_journal_coeditor_code           SU2349
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m71
_journal_page_last               m72
_journal_paper_doi               10.1107/S1600536811053566
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[In2 (C7 H3 N O4)2 (C7 H4 N O4)2 (H2 O)2], 4H2 O'
_chemical_formula_moiety         'C28 H18 In2 N4 O18, 4(H2 O)'
_chemical_formula_sum            'C28 H26 In2 N4 O22'
_chemical_formula_weight         1000.17
_chemical_name_systematic
;
bis(\m-pyridine-2,3-dicarboxylato)bis[aqua(3-carboxypyridine-2-
carboxylato)indium(III)] 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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.069(4)
_cell_angle_beta                 96.236(3)
_cell_angle_gamma                109.076(3)
_cell_formula_units_Z            1
_cell_length_a                   8.0166(3)
_cell_length_b                   10.0890(4)
_cell_length_c                   11.9838(5)
_cell_measurement_reflns_used    8569
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.1860
_cell_measurement_theta_min      2.8404
_cell_volume                     833.36(7)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.4353
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Sapphire2
detector
;
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10774
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         3.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  0.6640
_exptl_absorpt_correction_T_min  0.5877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.308
_refine_ls_extinction_coef       0.0083(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   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0155
_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^)+(0.0197P)^2^+0.3217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0389
_refine_ls_wR_factor_ref         0.0394
_reflns_number_gt                3168
_reflns_number_total             3373
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2349.cif
_cod_data_source_block           I
_cod_original_cell_volume        833.36(6)
_cod_database_code               2233296
_cod_database_fobs_code          2233296