Poly[μ~6~-adipato-diaquadi-μ~2~-oxalato-digadolinium(III)]
Li, Zhi-Feng; Wang, Chun-Xiang; Acta Crystallographica Section E 66 (2010) m1263–; doi:10.1107/S1600536810036111

data_2228014
_publ_section_title
;
 Poly[\m~6~-adipato-diaquadi-\m~2~-oxalato-digadolinium(III)]
;
_journal_coeditor_code           SU2209
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1263
_journal_paper_doi               10.1107/S1600536810036111
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Gd2 (C6 H8 O4) (C2 O4)2 (H2 O)2]'
_chemical_formula_moiety         'C10 H12 Gd2 O14'
_chemical_formula_sum            'C10 H12 Gd2 O14'
_chemical_formula_weight         670.70
_chemical_name_systematic
;
Poly[\m~6~-adipato-diaquadi-\m~2~-oxalato-digadolinium(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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.759(10)
_cell_angle_beta                 108.110(10)
_cell_angle_gamma                104.320(7)
_cell_formula_units_Z            1
_cell_length_a                   6.815(4)
_cell_length_b                   6.982(4)
_cell_length_c                   8.997(7)
_cell_measurement_reflns_used    238
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.6
_cell_volume                     367.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1751
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    9.021
_exptl_absorpt_correction_T_max  0.491
_exptl_absorpt_correction_T_min  0.241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.563
_refine_diff_density_min         -1.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1236
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                1157
_reflns_number_total             1236
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2209.cif
_cod_data_source_block           I
_cod_database_code               2228014
_cod_database_fobs_code          2228014