Tri-μ-sulfato-κ^6^<i>O</i>:<i>O</i>'-bis[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')indium(III)] dihydrate
Shen, Fwu Ming; Lush, Shie Fu; Acta Crystallographica Section E 66 (2010) m1260–m1261; doi:10.1107/S1600536810036330

data_2228114
_publ_section_title
;
 Tri-\m-sulfato-\k^6^<i>O</i>:<i>O</i>'-bis[aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')indium(III)]
 dihydrate
;
_journal_coeditor_code           XU5026
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1260
_journal_page_last               m1261
_journal_paper_doi               10.1107/S1600536810036330
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[In2 (S O4)3 (C12 H8 N2)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C24 H20 In2 N4 O14 S3, 2(H2 O)'
_chemical_formula_sum            'C24 H24 In2 N4 O16 S3'
_chemical_formula_weight         950.32
_chemical_name_systematic
;
Tri-\m-sulfato-\k^6^<i>O</i>:<i>O</i>'-bis[aqua(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')indium(III)] dihydrate
;
_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
_cell_angle_alpha                79.9040(10)
_cell_angle_beta                 79.6060(10)
_cell_angle_gamma                64.7270(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5909(2)
_cell_length_b                   12.0354(2)
_cell_length_c                   13.3593(3)
_cell_measurement_reflns_used    10717
_cell_measurement_temperature    295
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.04
_cell_volume                     1505.32(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXS97 (Sheldric, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w scan'
_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  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14402
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    1.826
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.408
_refine_diff_density_min         -1.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0823
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+58.7561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2169
_refine_ls_wR_factor_ref         0.2243
_reflns_number_gt                4377
_reflns_number_total             5277
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5026.cif
_cod_data_source_block           I
_cod_database_code               2228114
_cod_database_fobs_code          2228114