Structural variations in rare earth benzoate complexes : Part I. Lanthanum
Hendrik Bußkamp; Glen B. Deacon; Matthias Hilder; Peter C. Junk; Ulrich H. Kynast; Winnie W. Lee; David R. Turner; CrystEngComm 9 (2007) 394–; doi:10.1039/b700980a

data_7202723
_publ_section_title
;
 Structural variations in rare earth benzoate complexes : Part I.
 Lanthanum
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              394
_journal_paper_doi               10.1039/b700980a
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C35 H45 La1 O7 S1'
_chemical_formula_sum            'C35 H45 La O7 S'
_chemical_formula_weight         748.68
_chemical_name_common
;poly((dimethylsulphoxide)tris(4-tert-
butylbenzoato)lanthanum(iii))
;
_chemical_name_systematic
;
poly[(dimethylsulphoxide)tris(4-tert-butylbenzoato)lanthanum(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.077(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.1543(18)
_cell_length_b                   16.1425(13)
_cell_length_c                   9.6019(7)
_cell_measurement_temperature    123(2)
_cell_volume                     3428.9(5)
_computing_cell_refinement       'Bruker SMART (Bruker)'
_computing_data_collection       'Bruker SMART (Bruker)'
_computing_data_reduction        'Bruker SAINT (Bruker)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD'
_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  0.0941
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            44313
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  0.8546
_exptl_absorpt_correction_T_min  0.8333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         9.596
_refine_diff_density_min         -10.993
_refine_diff_density_rms         0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5964
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.1913
_refine_ls_R_factor_gt           0.1868
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+606.8138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4019
_refine_ls_wR_factor_ref         0.4040
_reflns_number_gt                5665
_reflns_number_total             5964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700980a.txt
_cod_data_source_block           hb27dmso
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C35 H45 La1 O7 S1'
_cod_database_code               7202723