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_4338708
_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            'C42 H39 N6 O15 V2'
_chemical_formula_weight         969.67
_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                73.634(4)
_cell_angle_beta                 82.865(3)
_cell_angle_gamma                72.525(4)
_cell_formula_units_Z            2
_cell_length_a                   12.5702(4)
_cell_length_b                   13.5289(6)
_cell_length_c                   14.1029(6)
_cell_measurement_temperature    173(2)
_cell_volume                     2192.92(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Apex CCD diffractomer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10685
_diffrn_reflns_theta_full        51.42
_diffrn_reflns_theta_max         51.42
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    4.232
_exptl_absorpt_correction_T_max  0.7853
_exptl_absorpt_correction_T_min  0.6307
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.529
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         4690
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0713
_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^)+(0.1768P)^2^+3.0097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2330
_refine_ls_wR_factor_ref         0.2394
_reflns_number_gt                3766
_reflns_number_total             4690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cif1.cif
_cod_data_source_block           sad
_cod_original_cell_volume        2192.92(15)
_cod_database_code               4338708