<i>catena</i>-Poly[[bis(μ-2-sulfonatobenzoato)bis[triaquagadolinium(III)]]-μ-oxalato]
Pan, Tong-Hen; Huang, Kun-Shan; Huang, Chong-En; Lai, Fu-Long; Huang, Chang-Cang; Acta Crystallographica Section C 67 (2011) m46–m49; doi:10.1107/S0108270111001065

data_2017983
_publ_section_title
;
 <i>catena</i>-Poly[[bis(\m-2-sulfonatobenzoato)bis[triaquagadolinium(III)]]-\m-oxalato]
;
_journal_coeditor_code           LG3047
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m46
_journal_page_last               m49
_journal_paper_doi               10.1107/S0108270111001065
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Gd2 (C7 H4 O5 S)2 (C2 O4) (H2 O)6 ]'
_chemical_formula_moiety         'C16 H20 Gd2 O20 S2'
_chemical_formula_sum            'C16 H20 Gd2 O20 S2'
_chemical_formula_weight         910.94
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis(\m-2-sulfonatobenzoato)bis[triaquagadolinium(III)]]-
\m-oxalato]
;
_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                70.98(3)
_cell_angle_beta                 87.90(3)
_cell_angle_gamma                70.32(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7597(16)
_cell_length_b                   8.4998(17)
_cell_length_c                   10.641(2)
_cell_measurement_reflns_used    2008
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      3.32
_cell_volume                     622.7(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'SHELXL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Saturn 724 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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4598
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    5.542
_exptl_absorpt_correction_T_max  0.47
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(RAPID-AUTO; Rigaku, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.852
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2308
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0186P)^2^+1.4132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0497
_reflns_number_gt                2290
_reflns_number_total             2308
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3047.cif
_cod_data_source_block           I
_cod_original_cell_volume        622.7(2)
_cod_database_code               2017983
_cod_database_fobs_code          2017983