Polyoxotungstate incorporating organotriphosphonate ligands and lanthanide ions: syntheses, characterization, magnetism and photoluminescence properties.
Ban, Ran; Sun, Xiaopeng; Wang, Jiawei; Ma, Pengtao; Zhang, Chao; Niu, Jingyang; Wang, Jingping; Dalton transactions (Cambridge, England : 2003)  (2017) –; doi:10.1039/c7dt00615b

data_7043747
_publ_section_title
;
 Polyoxotungstate incorporating organotriphosphonate ligands and
 lanthanide ions: syntheses, characterization, magnetism and
 photoluminescence properties.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/c7dt00615b
_journal_year                    2017
_chemical_formula_moiety         '0.5(C8 H16 As4 Nd8 O212 P8 W44), 17(O)'
_chemical_formula_sum            'C4 H82 As2 N0 Nd4 O123 P4 W22'
_chemical_formula_weight         6994.07
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_creation_date             2016-06-21
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-03-27 deposited with the CCDC.
2017-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.4790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.0882(8)
_cell_length_b                   16.1848(8)
_cell_length_c                   27.4294(15)
_cell_measurement_reflns_used    7510
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.18
_cell_volume                     6455.3(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0465
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            32857
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.098
_diffrn_reflns_theta_max         25.097
_diffrn_reflns_theta_min         1.883
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.755
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0997 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.5788.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6168
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.760
_refine_diff_density_min         -2.687
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         11428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0442P)^2^+77.9001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8723
_reflns_number_total             11428
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00615b2.cif
_cod_data_source_block           2Nd
_cod_database_code               7043747
_shelx_estimated_absorpt_t_max   0.128
_shelx_estimated_absorpt_t_min   0.087
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: O10W(0.5) O11W(0.5) O18W(0.5) O19W(0.5) O20W(0.5) O21W(0.5)
 O22W(0.5)
 Fixed Uiso: O6W(0.09301) O7W(0.09895) O9W(0.09531)
3.a Me refined with riding coordinates:
 C2(H2A,H2B,H2C)
3.b Tetrahedral OH refined with riding coordinates:
 O43(H43)
;
_shelx_res_checksum              25910
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'