Poly[diaqua-μ~4~-benzene-1,4-dicarboxylato-di-μ~2~-benzene-1,4-dicarboxylato-bis(<i>N</i>,<i>N</i>'-dimethylformamide)digadolinium(III)]
Wen-Zhi Zhang; Acta Crystallographica Section E 62 (2006) m1600–m1602; doi:10.1107/S1600536806022884

data_2209414
_publ_section_title
Poly[diaqua-\m~4~-benzene-1,4-dicarboxylato-di-\m~2~-benzene-1,4-dicarboxylato-bis(<i>N</i>,<i>N</i>'-dimethylformamide)digadolinium(III)]
_journal_coeditor_code           BT2107
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1600
_journal_page_last               m1602
_journal_paper_doi               10.1107/S1600536806022884
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Gd2 (C8 H4 O4)3 (C3 H7 N O)2 (H2 O)2]'
_chemical_formula_moiety         'C30 H30 Gd2 N2 O16'
_chemical_formula_sum            'C30 H30 Gd2 N2 O16'
_chemical_formula_weight         989.06
_chemical_name_systematic
;Poly[diaqua-\m~4~-benzene-1,4-dicarboxylato-di-\m~2~-benzene-1,4-dicarboxylato-
bis(N,N'-dimethylformamide)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                65.26(3)
_cell_angle_beta                 71.76(3)
_cell_angle_gamma                78.68(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6066(17)
_cell_length_b                   10.156(2)
_cell_length_c                   11.161(2)
_cell_measurement_reflns_used    7950
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     839.1(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotor target'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8319
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.995
_exptl_absorpt_correction_T_max  0.316
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.659
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0173
_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^)+(0.021P)^2^+0.6587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0423
_reflns_number_gt                3626
_reflns_number_total             3806
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2107.cif
_cod_data_source_block           I
_cod_database_code               2209414
_cod_database_fobs_code          2209414