Novel Lanthanide Coordination Polymers with a Flexible Disulfoxide Ligand, 1,2-Bis(ethylsulfinyl)ethane: Structures, Stereochemistry, and the Influences of Counteranions on the Framework Formations
Jian-Rong Li; Xian-He Bu; Ruo-Hua Zhang; Inorganic Chemistry 43 (2004) 237–244; doi:10.1021/ic034772i

data_4310314
_publ_contact_author
;
 Xian-He Bu
  Department of Chemistry, Nankai University, Tianjin 300071,China
;
_publ_contact_author_email       buxh@nankai.edu.cn
_publ_section_title
;
 Novel Lanthanide Coordination Polymers with a Flexible Disulfoxide
 Ligand, 1,2-Bis(ethylsulfinyl)ethane: Structures, Stereochemistry, and
 the Influences of Counteranions on the Framework Formations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              237
_journal_page_last               244
_journal_paper_doi               10.1021/ic034772i
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C18 H35 La N3 O5 S8'
_chemical_formula_weight         768.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.21(2)
_cell_angle_beta                 105.02(2)
_cell_angle_gamma                104.12(2)
_cell_formula_units_Z            2
_cell_length_a                   9.321(11)
_cell_length_b                   13.112(16)
_cell_length_c                   16.21(2)
_cell_measurement_reflns_used    640
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.41
_cell_measurement_theta_min      2.67
_cell_volume                     1810(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1301
_diffrn_reflns_av_sigmaI/netI    0.3623
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7030
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.669
_exptl_absorpt_correction_T_max  0.7314
_exptl_absorpt_correction_T_min  0.6804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.925
_refine_diff_density_min         -1.311
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         6101
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.2714
_refine_ls_R_factor_gt           0.1014
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.2366
_reflns_number_gt                2246
_reflns_number_total             6101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034772isi20030928_115520_10.cif
_cod_data_source_block           complex9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1811(4)
_cod_database_code               4310314