Model Investigations of Vanadium-Protein Interactions: Novel Vanadium(III) and Oxovanadium(IV) Compounds with the Diamidate Ligand 1,2-Bis(2-pyridinecarboxamide)benzene (H2bpb)
Antonis T. Vlahos; Evagelos I. Tolis; Catherine P. Raptopoulou; Alexandros Tsohos; Michael P. Sigalas; Aris Terzis; Themistoklis A. Kabanos; Inorganic Chemistry 39 (2000) 2977–2985; doi:10.1021/ic990837z

data_4321127
_publ_section_title
;
 Model Investigations of Vanadium-Protein Interactions: Novel
 Vanadium(III) and Oxovanadium(IV) Compounds with the Diamidate Ligand
 1,2-Bis(2-pyridinecarboxamide)benzene (H2bpb)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2977
_journal_page_last               2985
_journal_paper_doi               10.1021/ic990837z
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C19.36 H18.7 N4 O4.99 S0.5 V'
_chemical_formula_weight         454.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.21(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.054(5)
_cell_length_b                   11.407(5)
_cell_length_c                   16.964(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.6
_cell_measurement_theta_min      5.1
_cell_volume                     2135.7(16)
_computing_cell_refinement
'Program LEAST (UCLA Crystallographic package, C.E.Strouse 1994)'
_computing_data_collection
'Program COLLECT (UCLA Crystallographic package, C.E.Strouse 1994)'
_computing_data_reduction
'Program REDUCE (UCLA Crystallographic package, C.E.Strouse 1994)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device
'Crystal Logic Dual Goniometer diffractometer'
_diffrn_measurement_method       'theta-2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0096
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4331
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        -3.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      1.42
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             935
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4189
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_obs          0.0485
_refine_ls_shift/esd_max         -0.046
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+1.4862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1512
_refine_ls_wR_factor_obs         0.1398
_reflns_number_observed          3500
_reflns_number_total             4189
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990837z_2.cif
_cod_data_source_block           shel93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+1.4862P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+1.4862P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2136(2)
_cod_original_formula_sum        'C19.36 H18.70 N4 O4.99 S0.50 V'
_cod_database_code               4321127