Coordination polymers of lanthanide elements and metatungstate: Syntheses, structure and magnetic property
Dan-Dan Liu; Ya-Guang Chen; Inorganica Chimica Acta 401 (2013) 70–75; doi:

data_1517010
_publ_section_title
;
 Coordination polymers of lanthanide elements and metatungstate:
 Syntheses, structure and magnetic property
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              70
_journal_page_last               75
_journal_volume                  401
_journal_year                    2013
_chemical_formula_moiety         'C14 H23 Er2 N2 O56 W12, 8(H2 O), 4(H4 N)'
_chemical_formula_sum            'C14 H55 Er2 N6 O69 W12'
_chemical_formula_weight         3952.24
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.5840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9075(12)
_cell_length_b                   25.135(2)
_cell_length_c                   21.631(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     6939.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'w/ scan'
_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  0.0763
_diffrn_reflns_av_sigmaI/netI    0.0973
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41807
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.317
_exptl_absorpt_correction_T_max  0.134
_exptl_absorpt_correction_T_min  0.107
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    3.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7028.0
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.815
_refine_diff_density_min         -3.252
_refine_diff_density_rms         0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         17331
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0504P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                10781
_reflns_number_total             17331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-401-70-75-1.cif
_cod_data_source_block           ldd-1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1517010