<i>catena</i>-Poly[diaquatris(μ~3~-biphenyl-2,2-dicarboxylato)disamarium(III)]
Wei, Dan-Yi; Zhang, Yan-Guang; Wang, Mei-Li; Zhu, Zhen-Ke; Acta Crystallographica Section E 65 (2009) m1553–m1554; doi:10.1107/S1600536809046625

data_2224331
_publ_section_title
<i>catena</i>-Poly[diaquatris(\m~3~-biphenyl-2,2-dicarboxylato)disamarium(III)]
_journal_coeditor_code           JH2091
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1553
_journal_page_last               m1554
_journal_paper_doi               10.1107/S1600536809046625
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sm2 (C14 H8 O4)3 (H2 O)2]'
_chemical_formula_moiety         'C42 H28 O14 Sm2'
_chemical_formula_sum            'C42 H28 O14 Sm2'
_chemical_formula_weight         1057.34
_chemical_name_systematic
<i>catena</i>-Poly[diaquatris(\m~3~-biphenyl-2,2-dicarboxylato)disamarium(III)]
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 103.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.776(4)
_cell_length_b                   21.441(4)
_cell_length_c                   8.2660(17)
_cell_measurement_reflns_used    12337
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      3.03
_cell_volume                     3573.7(13)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15001
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.330
_exptl_absorpt_correction_T_max  0.409
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.27
_refine_diff_density_max         2.311
_refine_diff_density_min         -1.910
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+89.0505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                3238
_reflns_number_total             3962
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2091.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224331
_cod_database_fobs_code          2224331