Discrete Polyoxovanadate Cluster into an Organic Free Metal-Oxide-Based Material: Syntheses, Crystal Structures, and Magnetic Properties of a New Series of Lanthanide Linked-POV Compounds [{Ln(H2O)6}2As8V14O42(SO3)].8H2O (Ln = La3+, Sm3+, and Ce3+)
T. Arumuganathan; Samar K. Das; Inorganic Chemistry 48 (2009) 496–507; doi:10.1021/ic8002383

data_4301175
_publ_contact_author_address
; 
School of Chemistry
University of Hyderabad
Hyderabad 500 046,
India
;
_publ_contact_author_email       skdsc@uohyd.ernet.in
_publ_contact_author_fax         '91 40 23012460'
_publ_contact_author_name
;
Dr. Samar K. Das
;
_publ_contact_author_phone       '91 40 23011007'
_publ_section_title
;
Discrete Polyoxovanadate Cluster into an Organic Free Metal-Oxide-Based
Material: Syntheses, Crystal Structures, and Magnetic Properties of a New
Series of Lanthanide Linked-POV Compounds [{Ln(H2O)6}2As8V14O42(SO3)].8H2O
(Ln = La3+, Sm3+, and Ce3+)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              496
_journal_page_last               507
_journal_paper_doi               10.1021/ic8002383
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'H40 As8 O65 S Sm2 V14'
_chemical_formula_sum            'As8 H40 O65 S Sm2 V14'
_chemical_formula_weight         2725.60
_chemical_name_systematic
; 
 ? 
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.416(3)
_cell_length_b                   12.259(3)
_cell_length_c                   18.251(4)
_cell_measurement_reflns_used    6376
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      2.26
_cell_volume                     2854.0(12)
_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      100(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       '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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26836
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    8.972
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'redish brown'
_exptl_crystal_density_diffrn    3.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2572
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.355
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+25.4895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                4528
_reflns_number_total             5031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8002383_si_001_3.cif
_cod_data_source_block           skd120a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
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        2853.8(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'H40 As8 O65 S Sm2 V14'
_cod_database_code               4301175