Poly[diaquapentakis(μ~4~-benzene-1,2-dicarboxylato)(μ~3~-benzene-1,2-dicarboxylato)tetrathulium(III)]
Wang, Guo-Ming; Duan, Chun-Sheng; Liu, Hui-Luan; Li, Hui; Acta Crystallographica Section E 64 (2008) m468–m469; doi:10.1107/S1600536808003620

data_2217829
_publ_section_title
Poly[diaquapentakis(\m~4~-benzene-1,2-dicarboxylato)(\m~3~-benzene-1,2-dicarboxylato)tetrathulium(III)]
_journal_coeditor_code           SJ2461
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m468
_journal_page_last               m469
_journal_paper_doi               10.1107/S1600536808003620
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Tm4 (C8 H4 O4)6 (H2 O)2]'
_chemical_formula_moiety         'C48 H28 O26 Tm4'
_chemical_formula_sum            'C48 H28 O26 Tm4'
_chemical_formula_weight         1696.42
_chemical_name_systematic
;
Poly[diaquapentakis(\m~4~-benzene-1,2-dicarboxylato)(\m~3~-benzene-1,2-
dicarboxylato)tetrathulium(III)]
;
_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                75.301(4)
_cell_angle_beta                 69.112(2)
_cell_angle_gamma                65.617(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5716(4)
_cell_length_b                   13.7737(2)
_cell_length_c                   15.8867(3)
_cell_measurement_reflns_used    9365
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.291
_cell_measurement_theta_min      2.811
_cell_volume                     2322.45(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18519
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.666
_exptl_absorpt_correction_T_max  0.8618
_exptl_absorpt_correction_T_min  0.2070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.339
_refine_diff_density_min         -2.669
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         9421
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0519P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                8260
_reflns_number_total             9421
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2461.cif
_cod_data_source_block           I
_cod_original_cell_volume        2322.45(9)
_cod_database_code               2217829
_cod_database_fobs_code          2217829