Formations of mixed-valence oxovanadiumV,IV citrates and homocitrate with N-heterocycle chelated ligand.
Chen, Can-Yu; Zhou, Zhao-Hui; Chen, Hong-Bin; Huang, Pei-Qiang; Tsai, Khi-Rui; Chow, Yuan L.; Inorganic chemistry 47 (2008) 8714–8720; doi:10.1021/ic800553p

data_4338705
_publ_section_title
;
 Formations of mixed-valence oxovanadiumV,IV citrates and homocitrate with
 N-heterocycle chelated ligand.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8714
_journal_page_last               8720
_journal_paper_doi               10.1021/ic800553p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C7 H9 Na3 O8'
_chemical_formula_weight         290.11
_chemical_name_common            'trisodium homocitrate'
_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-97
_cell_angle_alpha                80.153(6)
_cell_angle_beta                 82.600(5)
_cell_angle_gamma                87.431(5)
_cell_formula_units_Z            2
_cell_length_a                   5.8041(3)
_cell_length_b                   8.0920(5)
_cell_length_c                   10.9032(8)
_cell_measurement_temperature    173(2)
_cell_volume                     500.21(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Bruker Apex CCD diffractometer'
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6928
_diffrn_reflns_theta_full        32.69
_diffrn_reflns_theta_max         32.69
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.9755
_exptl_absorpt_correction_T_min  0.9415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3300
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                2191
_reflns_number_total             3300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cif4.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        500.21(5)
_cod_database_code               4338705