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_7701294
_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         'H182 Mo36 O128, 49(O), 4(N)'
_chemical_formula_sum            'H182 Mo36 N4 O177'
_chemical_formula_weight         6525.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_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                 124.448(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.510(2)
_cell_length_b                   19.6993(10)
_cell_length_c                   25.1554(13)
_cell_measurement_reflns_used    20275
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.380
_cell_measurement_theta_min      1.862
_cell_volume                     16145.6(15)
_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 0.997
_diffrn_measured_fraction_theta_max 0.989
_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  0.0460
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            84630
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.380
_diffrn_reflns_theta_min         1.862
_exptl_absorpt_coefficient_mu    2.820
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             11840
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.967
_refine_diff_density_min         -4.225
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         24124
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0298P)^2^+533.7037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20275
_reflns_number_total             24124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03288f2.cif
_cod_data_source_block           DCPOM03
_cod_depositor_comments
'Adding full bibliography for 7701293--7701295.cif.'
_cod_database_code               7701294
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.631
_shelx_estimated_absorpt_t_min   0.475
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O82) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(O66) \\sim Ueq, Uanis(O72)
\\sim Ueq, Uanis(O74) \\sim Ueq, Uanis(O84) \\sim Ueq, Uanis(O81) \\sim Ueq,
Uanis(O92) \\sim Ueq, Uanis(O77) \\sim Ueq, Uanis(O90) \\sim Ueq, Uanis(O76)
\\sim Ueq, Uanis(O85') \\sim Ueq, Uanis(O79) \\sim Ueq, Uanis(O80) \\sim Ueq,
Uanis(O66) \\sim Ueq, Uanis(O86) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(N1') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(O73') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(O70) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(O75') \\sim Ueq, Uanis(O75) \\sim Ueq, Uanis(O73) \\sim Ueq, Uanis(O80')
\\sim Ueq, Uanis(O65) \\sim Ueq, Uanis(O85) \\sim Ueq, Uanis(O89) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O91) \\sim Ueq, Uanis(O68) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Others
 Sof(O85)=1-FVAR(1)
 Sof(O85')=FVAR(1)
 Fixed Sof: N1(0.75) O80(0.5) O72(0.5) O77(0.5) O75'(0.5) O91(0.25) O73(0.25)
 O75(0.25) O65(0.5) O73'(0.25) N1'(0.25) O80'(0.5)
4.a Ternary CH refined with riding coordinates:
 O47(H47), O60(H60)
;
_shelx_res_checksum              14492
_shelx_fab_checksum              44209
_olex2_submission_special_instructions 'No special instructions were received'