Poly[bis(μ~4~-1,4-benzenedicarboxylato)(μ~6~-succinato)digadolinium(III)]
Chun-Xiang Wang; Zhi-Feng Li; Acta Crystallographica Section E 61 (2005) m2212–m2213; doi:10.1107/S1600536805031314

data_2207145
_publ_section_title
;
 Poly[bis(\m~4~-1,4-benzenedicarboxylato)(\m~6~-succinato)digadolinium(III)]
;
_journal_coeditor_code           BT6749
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2212
_journal_page_last               m2213
_journal_paper_doi               10.1107/S1600536805031314
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Gd2 (C8 H4 O4)2 (C4 H4 O4)]'
_chemical_formula_moiety         'C20 H12 Gd2 O12'
_chemical_formula_sum            'C20 H12 Gd2 O12'
_chemical_formula_weight         758.80
_chemical_name_systematic
;
Poly[(\m~6~-1,4-benzenedicarboxylato)hemi(\m~6~-succinato)gadolinium(III)]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9094(9)
_cell_length_b                   6.8497(5)
_cell_length_c                   21.8148(14)
_cell_measurement_reflns_used    128
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      3.3
_cell_volume                     2078.4(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11172
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    6.395
_exptl_absorpt_correction_T_max  0.605
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.828
_refine_diff_density_min         -1.294
_refine_ls_extinction_coef       0.00185(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0233P)^2^+2.0093P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0440
_reflns_number_gt                2303
_reflns_number_total             2491
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6749.cif
_cod_data_source_block           I
_cod_database_code               2207145
_cod_database_fobs_code          2207145