Hydrothermal synthesis, X-ray structure and DFT and magnetic studies of a (H2SiW12O40)(2-) based one-dimensional linear coordination polymer.
Mirzaei, Masoud; Eshtiagh-Hosseini, Hossein; Alipour, Mahboubeh; Bauzá, Antonio; Mague, Joel T.; Korabik, Maria; Frontera, Antonio; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8824–8832; doi:10.1039/c4dt03950e

data_7034641
_publ_section_title
;
 Hydrothermal synthesis, X-ray structure and DFT and magnetic studies of a
 (H2SiW12O40)(2-) based one-dimensional linear coordination polymer.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8824
_journal_page_last               8832
_journal_paper_doi               10.1039/c4dt03950e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C18 H25 N3 Nd2 O54 Si W12, 3(H2 O)'
_chemical_formula_sum            'C18 H31 N3 Nd2 O57 Si W12'
_chemical_formula_weight         3724.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-03-12 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                82.317(2)
_cell_angle_beta                 88.815(2)
_cell_angle_gamma                71.173(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6060(19)
_cell_length_b                   12.9593(19)
_cell_length_c                   18.631(3)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      26.9234
_cell_measurement_theta_min      2.2077
_cell_volume                     2854.1(8)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2014)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2014)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2014)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    '<i>SHELXT</i> (Bruker, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44800
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.940
_diffrn_reflns_theta_max         26.940
_diffrn_reflns_theta_min         1.675
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    26.000
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '<i>SADABS</i> (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3276
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.745
_exptl_transmission_factor_min   0.391
_refine_diff_density_max         5.148
_refine_diff_density_min         -4.820
_refine_diff_density_rms         0.670
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         12254
_refine_ls_number_restraints     504
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0776P)^2^+136.1817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8616
_reflns_number_total             12254
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03950e2.cif
_cod_data_source_block           jtm475a_0m_a
_cod_depositor_comments          'Adding full bibliography for 7034641.cif.'
_cod_original_cell_volume        2854.2(7)
_cod_database_code               7034641
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.191
_shelx_estimated_absorpt_t_max   0.624
_shelx_res_checksum              20188