Assemblies of salen-type oxidovanadium(iv) complexes: substituent effects and in vitro protein tyrosine phosphatase inhibition.
Zabierowski, Piotr; Szklarzewicz, Janusz; Gryboś, Ryszard; Modryl, Barbara; Nitek, Wojciech; Dalton transactions (Cambridge, England : 2003) 43 (2014) 17044–17053; doi:10.1039/c4dt02344g

data_7032598
_publ_section_title
;
 Assemblies of salen-type oxidovanadium(iv) complexes: substituent effects
 and in vitro protein tyrosine phosphatase inhibition.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17044
_journal_page_last               17053
_journal_paper_doi               10.1039/c4dt02344g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C17 H14 Br2 N2 O3 V'
_chemical_formula_sum            'C17 H14 Br2 N2 O3 V'
_chemical_formula_weight         505.06
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
 N,N'-bis-5-bromo-2-hydroxybenzylidene-1,2-propylenediaminato-oxovanadium(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-06-18T23:17:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.784(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5750(4)
_cell_length_b                   9.8400(4)
_cell_length_c                   14.0040(5)
_cell_measurement_reflns_used    37870
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1760.21(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0773252
_diffrn_orient_matrix_UB_12      -0.0045985
_diffrn_orient_matrix_UB_13      -0.0146844
_diffrn_orient_matrix_UB_21      0.0078229
_diffrn_orient_matrix_UB_22      0.0562318
_diffrn_orient_matrix_UB_23      0.0616153
_diffrn_orient_matrix_UB_31      -0.0094114
_diffrn_orient_matrix_UB_32      0.0845225
_diffrn_orient_matrix_UB_33      -0.0417908
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_unetI/netI     0.036
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30285
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    5.122
_exptl_absorpt_correction_T_max  0.4591
_exptl_absorpt_correction_T_min  0.3182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.49
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    6.164
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+2.1757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                3242
_reflns_number_total             4018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02344g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7032598--7032599.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7032598