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_4321126
_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            'C41.96 H43.48 Cl4 N8 O9.01 V2'
_chemical_formula_weight         1047.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                99.013(5)
_cell_angle_beta                 104.728(7)
_cell_angle_gamma                102.992(7)
_cell_formula_units_Z            1
_cell_length_a                   9.140(2)
_cell_length_b                   11.058(2)
_cell_length_c                   14.175(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      27
_cell_measurement_theta_min      12
_cell_volume                     1314.9(4)
_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
'P21 Nicolet diffractometer upgraded by Crystal Logic'
_diffrn_measurement_method       'theta-2theta scans'
_diffrn_radiation_monochromator  Ni-filter
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_number            4063
_diffrn_reflns_theta_max         59
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        -3.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.16
_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    1.416
_exptl_crystal_density_meas      1.40
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             537
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         3766
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_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_obs          0.0638
_refine_ls_shift/esd_max         0.189
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1156P)^2^+0.6091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1976
_refine_ls_wR_factor_obs         0.1627
_reflns_number_observed          2491
_reflns_number_total             4189
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990837z_1.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^)+(0.1156P)^2^+0.6091P] 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^)+(0.1156P)^2^+0.6091P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C41.96 H43.48 N8 O9.01 Cl4 V2'
_cod_database_code               4321126