Synthesis, structural characterisation, and cytotoxicity studies of Bi, W, and Mo containing homo- and hetero-bimetallic polyoxometalates.
Senevirathna, Dimuthu C.; Werrett, Melissa V.; Kubeil, Manja; Stephan, Holger; Andrews, Philip C.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15962–15969; doi:10.1039/c9dt03288f

data_7701293
_publ_section_title
;
 Synthesis, structural characterisation, and cytotoxicity studies of Bi,
 W, and Mo containing homo- and hetero-bimetallic polyoxometalates.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15962
_journal_page_last               15969
_journal_paper_doi               10.1039/c9dt03288f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'Bi2 O76 W22, 14(N), 12(O) H80'
_chemical_formula_sum            'Bi2 H80 N14 O88 W22'
_chemical_formula_weight         6147.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             2019-08-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-08 deposited with the CCDC.    2019-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.501(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.4754(17)
_cell_length_b                   18.5453(15)
_cell_length_c                   14.5934(14)
_cell_measurement_reflns_used    5342
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.059
_cell_measurement_theta_min      2.562
_cell_volume                     4303.6(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_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-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12205
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.059
_diffrn_reflns_theta_min         2.562
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    33.457
_exptl_absorpt_correction_T_max  0.070
_exptl_absorpt_correction_T_min  0.048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5192
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_refine_diff_density_max         3.142
_refine_diff_density_min         -7.027
_refine_diff_density_rms         0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5342
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+352.4674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4324
_reflns_number_total             5342
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03288f2.cif
_cod_data_source_block           DCPOM01
_cod_depositor_comments
'Adding full bibliography for 7701293--7701295.cif.'
_cod_original_formula_sum        'Bi2 N14 O88 W22 H80'
_cod_database_code               7701293
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.070
_shelx_estimated_absorpt_t_min   0.048
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(N3) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.0005
Uanis(O23) \\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O24') \\sim Ueq, Uanis(O25)
\\sim Ueq, Uanis(O26) \\sim Ueq, Uanis(O26') \\sim Ueq, Uanis(O27) \\sim Ueq,
Uanis(N4) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of 0.001
Uanis(N2) \\sim Ueq, Uanis(N2') \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O17) = Uanis(O17')
Uiso(O18) = Uiso(O18')
2. Others
 Sof(O18')=1-FVAR(1)
 Sof(O18)=FVAR(1)
 Sof(O26')=0.5*(1-FVAR(3))
 Sof(O26)=0.5*FVAR(3)
 Fixed Sof: O24(0.5) O27(0.5) O23(0.25) O17'(0.25) O24'(0.5) N2(0.5) N2'(0.5)
;
_shelx_res_checksum              2792
_olex2_submission_special_instructions 'No special instructions were received'