<i>catena</i>-Poly[[bis(dimethyl sulfoxide-κ<i>O</i>)cerium(III)]tris(μ~2~-3,5-dinitrobenzoato-κ^2^<i>O</i>:<i>O</i>')]
Zhou, Fu-Lin; Du, Zhi-Hua; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m673–; doi:10.1107/S1600536811015947

data_2230347
_publ_section_title
;
 <i>catena</i>-Poly[[bis(dimethyl
 sulfoxide-\k<i>O</i>)cerium(III)]tris(\m~2~-3,5-dinitrobenzoato-\k^2^<i>O</i>:<i>O</i>')]
;
_journal_coeditor_code           HG5026
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m673
_journal_paper_doi               10.1107/S1600536811015947
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ce (C7 H3 N2 O6)3 (C2 H6 O S)2]'
_chemical_formula_moiety         'C25 H21 Ce N6 O20 S2'
_chemical_formula_sum            'C25 H21 Ce N6 O20 S2'
_chemical_formula_weight         929.72
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis(dimethyl
sulfoxide-\k<i>O</i>)cerium(III)]tris(\m~2~-3,5-dinitrobenzoato-
\k^2^<i>O</i>:<i>O</i>')]
;
_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                101.8798(9)
_cell_angle_beta                 103.6758(10)
_cell_angle_gamma                119.6828(8)
_cell_formula_units_Z            4
_cell_length_a                   14.3025(10)
_cell_length_b                   14.3752(10)
_cell_length_c                   21.9143(16)
_cell_measurement_reflns_used    5527
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.36
_cell_volume                     3514.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17917
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.691
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         12456
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+1.0209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                9611
_reflns_number_total             12456
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5026.cif
_cod_data_source_block           I
_cod_database_code               2230347
_cod_database_fobs_code          2230347