A novel V(IV)O-pyrimidinone complex: synthesis, solution speciation and human serum protein binding.
Gonçalves, Gisela; Tomaz, Isabel; Correia, Isabel; Veiros, Luís F; Castro, M Margarida C A; Avecilla, Fernando; Palacio, Lorena; Maestro, Miguel; Kiss, Tamás; Jakusch, Tamás; Garcia, M Helena V; Pessoa, João Costa; Dalton transactions (Cambridge, England : 2003) 42 (2013) 11841–11861; doi:10.1039/c3dt50553g

data_7021615
_publ_section_title
;
 A novel V(IV)O-pyrimidinone complex: synthesis, solution speciation and
 human serum protein binding.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11841
_journal_page_last               11861
_journal_paper_doi               10.1039/c3dt50553g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C8 H11 N3 O3'
_chemical_formula_sum            'C8 H11 N3 O3'
_chemical_formula_weight         197.20
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.112(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.600(2)
_cell_length_b                   7.8212(11)
_cell_length_c                   14.414(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1806.7(4)
_computing_cell_refinement       'Siemens SAINT V6.02A'
_computing_data_collection       'Siemens SMART V5.624'
_computing_data_reduction        'Siemens SAINT and XPREP Version 6.12'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5823
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_correction_T_min  0.9457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+0.8675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                1870
_reflns_number_total             2192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50553g.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7021615