Poly[[diaquasamarium(III)]-μ~3~-(biphenyl-4,4'-dicarboxylato)-μ~3~-(4'-carboxylbiphenyl-4-carboxylato)]
Bin Yu; Wang, Xiao-Qing; Kou, Hui-Zhong; Shen, Guang-Qiu; Shen, De-Zhong; Acta Crystallographica Section E 62 (2006) m3078–m3079; doi:10.1107/S1600536806043340

data_2211129
_publ_section_title
Poly[[diaquasamarium(III)]-\m~3~-(biphenyl-4,4'-dicarboxylato)-\m~3~-(4'-carboxylbiphenyl-4-carboxylato)]
_journal_coeditor_code           NG2106
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3078
_journal_page_last               m3079
_journal_paper_doi               10.1107/S1600536806043340
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sm (C14 H8 O4) (C14 H9 O4) (H2 O)2]'
_chemical_formula_moiety         'C28 H21 O10 Sm'
_chemical_formula_sum            'C28 H21 O10 Sm'
_chemical_formula_weight         667.80
_chemical_name_systematic
;
Poly[[diaquasamarium(III)]-\m~3~-biphenyl-4,4'-dicarboxylato-
\m~3~-4'-carboxylbiphenyl-4-carboxylato]
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   27.665(2)
_cell_length_b                   8.6510(14)
_cell_length_c                   9.9345(15)
_cell_measurement_reflns_used    6997
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.467
_cell_volume                     2377.6(6)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Siemens 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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14000
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.534
_exptl_absorpt_correction_T_max  0.531
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.829
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2880
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0312P)^2^+9.0839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                2392
_reflns_number_total             2880
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2106.cif
_cod_data_source_block           I
_cod_database_code               2211129
_cod_database_fobs_code          2211129