Three peroxidovanadium(v) compounds mediated by transition metal cations for enhanced anticancer activity.
Chen, Fanghui; Gao, Zhiguo; You, Chaoqun; Wu, Hongshuai; Li, Yaojia; He, Xiaotong; Zhang, Yuchen; Zhang, Yaan; Sun, Baiwang; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15160–15169; doi:10.1039/c9dt03378e

data_7701165
_publ_section_title
;
 Three peroxidovanadium(v) compounds mediated by transition metal cations
 for enhanced anticancer activity.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15160
_journal_page_last               15169
_journal_paper_doi               10.1039/c9dt03378e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '0.5(C36 K2 N4 O14 V2)'
_chemical_formula_sum            'C18 K N2 O7 V'
_chemical_formula_weight         446.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-07-13 deposited with the CCDC.    2019-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.168(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0360(5)
_cell_length_b                   5.8774(5)
_cell_length_c                   12.6598(9)
_cell_measurement_reflns_used    3374
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.8100
_cell_measurement_theta_min      3.2130
_cell_volume                     523.52(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -87.00 -38.00   1.00    1.00    --  -11.59 153.00 165.33   49
  2  \w    -85.00 -37.00   1.00    1.00    --  -11.59 151.00  38.06   48
  3  \w    -21.00  88.00   1.00    1.00    --   11.74  77.00-150.00  109
  4  \w    -20.00  53.00   1.00    1.00    --   11.74 -99.00  60.00   73
  5  \w    -60.00  40.00   1.00    1.00    --   11.74 -57.00 -60.00  100
  6  \w     35.00  91.00   1.00    1.00    --   11.74 178.00 -30.00   56
  7  \w    -29.00  88.00   1.00    1.00    --   11.74  19.00  30.00  117
  8  \w    -13.00  82.00   1.00    1.00    --   11.74  37.00 120.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0181987000
_diffrn_orient_matrix_UB_12      0.0730606000
_diffrn_orient_matrix_UB_13      0.0434683000
_diffrn_orient_matrix_UB_21      0.0963553000
_diffrn_orient_matrix_UB_22      0.0094277000
_diffrn_orient_matrix_UB_23      -0.0157407000
_diffrn_orient_matrix_UB_31      -0.0233598000
_diffrn_orient_matrix_UB_32      0.0956650000
_diffrn_orient_matrix_UB_33      -0.0316097000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9277
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.405
_diffrn_reflns_theta_min         2.895
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.831
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.623
_refine_diff_density_min         -1.961
_refine_diff_density_rms         0.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.1561
_refine_ls_R_factor_gt           0.1476
_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^)+(0.1387P)^2^+33.6056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3932
_refine_ls_wR_factor_ref         0.3987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1328
_reflns_number_total             1475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03378e2.cif
_cod_data_source_block           11_0306
_cod_depositor_comments
'Adding full bibliography for 7701164--7701166.cif.'
_cod_database_code               7701165
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.859
_shelx_estimated_absorpt_t_min   0.837
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
;
_shelx_res_checksum              600
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.441
_oxdiff_exptl_absorpt_empirical_full_min 0.569