Novel Lanthanide(III) Coordination Polymers with 1,4-Bis(phenyl-sulfinyl)butane Forming Unique Lamellar Square Array: Syntheses, Crystal Structures, and Properties
Xian-He Bu; Wei Weng; Miao Du; Wei Chen; Jian-Rong Li; Ruo-Hua Zhang; Li-Juan Zhao; Inorganic Chemistry 41 (2002) 1007–1010; doi:10.1021/ic010932j

data_4317581
_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(III) Coordination Polymers with
 1,4-Bis(phenyl-sulfinyl)butane Forming Unique Lamellar Square Array:
 Syntheses, Crystal Structures, and Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1007
_journal_page_last               1010
_journal_paper_doi               10.1021/ic010932j
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C45 H65 Cl6 La N4 O20 S4'
_chemical_formula_weight         1461.86
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_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                   15.8110(8)
_cell_length_b                   15.8110(8)
_cell_length_c                   28.283(2)
_cell_measurement_reflns_used    4309
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.483
_cell_measurement_theta_min      2.576
_cell_volume                     7070.4(7)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    SHELXP
_computing_publication_material  SHELXCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27477
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        3.6
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.820602
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    refinement
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3143
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1275P)^2^+5.2092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.2074
_reflns_number_gt                2098
_reflns_number_total             3143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010932j_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        7070.5(7)
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               4317581