<i>catena</i>-Poly[bis(μ-4-methylbenzoato-κ^2^<i>O</i>:<i>O</i>')heptakis(μ-4-methylbenzoato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>)trisamarium(III)]
Feng, Sun; Acta Crystallographica Section E 64 (2008) m816–; doi:10.1107/S1600536808014219

data_2218507
_publ_section_title
<i>catena</i>-Poly[bis(\m-4-methylbenzoato-\k^2^<i>O</i>:<i>O</i>')heptakis(\m-4-methylbenzoato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>)trisamarium(III)]
_journal_coeditor_code           RZ2201
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m816
_journal_paper_doi               10.1107/S1600536808014219
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Sm3 (C8 H7 O2)9]'
_chemical_formula_moiety         'C72 H63 O18 Sm3'
_chemical_formula_sum            'C72 H63 O18 Sm3'
_chemical_formula_weight         1667.27
_chemical_name_systematic
;<i>catena</i>-Poly[bis(\m-4-methylbenzoato-\k^2^<i>O</i>:<i>O</i>')heptakis(\m-
4-methylbenzoato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>)trisamarium(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.580(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8527(2)
_cell_length_b                   22.5008(7)
_cell_length_c                   21.8191(8)
_cell_measurement_reflns_used    8289
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.66
_cell_volume                     6756.1(3)
_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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            57075
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.644
_exptl_absorpt_correction_T_max  0.578
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3300
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.606
_refine_diff_density_min         -1.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         12173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+5.7051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                9574
_reflns_number_total             12173
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2201.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218507
_cod_database_fobs_code          2218507